NP-MRD: Showing NP-Card for 4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide (NP0329908)

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Record Information

Version

1.0

Created at

2022-09-12 14:46:00 UTC

Updated at

2022-09-12 14:46:00 UTC

NP-MRD ID

NP0329908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide

Description

Agelanesin C belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. Agelanesin C is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161502012D          

 26 27  0  0  0  0            999 V2000
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    1.8712    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    0.3168    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  6 26  1  0  0  0  0
M  END

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
    7.1997   -0.3799    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702    0.2094    0.3508 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3987    1.4857    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    0.2437    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576    0.8343   -0.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    0.8229   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -0.2484   -1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1230   -0.2246   -1.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725    0.8538   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    0.9080   -0.4630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076    0.0882   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -1.2333   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1798   -2.0330   -0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728   -1.2816   -0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6662   -1.7778   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7885   -2.8835   -0.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303   -0.9990   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1682   -1.3428   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9306   -0.3248    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8478   -0.2805    0.2775 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0811    0.6216    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5655    2.2645    1.6266 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258    0.2015    0.6051 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    1.9059   -0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    3.4080    0.5982 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6214    1.9181   -0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599    0.3663    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998   -0.6092    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986   -1.3399    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3779    1.4403    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779    1.6935   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362    2.3246    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0187    0.9105    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132   -0.7395    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0663    1.8628   -1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266    0.2214   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0265   -1.1126   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6291   -1.1010   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -0.1495   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9048    0.5868   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381   -1.0365    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509   -1.8284   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -2.0702   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695   -3.0344   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2900   -0.3472    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4776   -2.2648   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    0.7251    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    2.7455    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 21 23  1  0
  9 24  1  0
 24 25  1  0
 24 26  2  0
 26  6  1  0
 23 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  8 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 18 46  1  0
 23 47  1  0
 26 48  1  0
M  END


  Mrv1533004161502012D          

 26 27  0  0  0  0            999 V2000
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    2.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    1.8712    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    1.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011    0.3168    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    1.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  6 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)CCC1=CC=C(OCCCNC(=O)C2=CC(Br)=C(Br)N2)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22Br3N3O2/c1-24(2)8-6-12-4-5-16(13(19)10-12)26-9-3-7-22-18(25)15-11-14(20)17(21)23-15/h4-5,10-11,23H,3,6-9H2,1-2H3,(H,22,25)

> <INCHI_KEY>
GUGUXLUNDIQBBZ-UHFFFAOYSA-N

> <FORMULA>
C18H22Br3N3O2

> <MOLECULAR_WEIGHT>
552.105

> <EXACT_MASS>
548.926216

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
47.13180272139051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dibromo-N-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.9881280993333332

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.137443196189473

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.041222201400497

> <JCHEM_PKA_STRONGEST_BASIC>
9.105459164251712

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
116.03510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dibromo-N-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1H-pyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -9.336   6.930   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.075   4.476   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.106   3.332   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0      10.637   3.493   0.000  0.00  0.00          Br+0
HETATM   21  C   UNK     0       8.336   1.998   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0       8.962   0.591   0.000  0.00  0.00          Br+0
HETATM   23  N   UNK     0       6.829   2.318   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0      -4.001   2.310   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   17                                                       
CONECT   24    9   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    6                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂Br₃N₃O₂

Average Mass

552.1050 Da

Monoisotopic Mass

548.92622 Da

IUPAC Name

4,5-dibromo-N-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1H-pyrrole-2-carboxamide

Traditional Name

4,5-dibromo-N-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1H-pyrrole-2-carboxamide

CAS Registry Number

Not Available

SMILES

CN(C)CCC1=CC=C(OCCCNC(=O)C2=CC(Br)=C(Br)N2)C(Br)=C1

InChI Identifier

InChI=1S/C18H22Br3N3O2/c1-24(2)8-6-12-4-5-16(13(19)10-12)26-9-3-7-22-18(25)15-11-14(20)17(21)23-15/h4-5,10-11,23H,3,6-9H2,1-2H3,(H,22,25)

InChI Key

GUGUXLUNDIQBBZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
2-heteroaryl carboxamide
Phenoxy compound
Phenol ether
Pyrrole-2-carboxamide
Pyrrole-2-carboxylic acid or derivatives
Alkyl aryl ether
Bromobenzene
Halobenzene
Aralkylamine
Substituted pyrrole
Aryl bromide
Aryl halide
Pyrrole
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Hydrocarbon derivative
Organohalogen compound
Organobromide
Organonitrogen compound
Amine
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.44	ALOGPS
logP	3.99	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.36 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	116.04 m³·mol⁻¹	ChemAxon
Polarizability	47.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46232060

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide (NP0329908)

MOL for NP0329908 (4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide)

3D MOL for NP0329908 (4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide)

3D SDF for NP0329908 (4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide)

3D-SDF for NP0329908 (4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide)

PDB for NP0329908 (4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide)

3D PDB for NP0329908 (4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide)

SMILES for NP0329908 (4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide)

INCHI for NP0329908 (4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide)

Structure for NP0329908 (4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide)

3D Structure for NP0329908 (4,5-dibromo-n-(3-{2-bromo-4-[2-(dimethylamino)ethyl]phenoxy}propyl)-1h-pyrrole-2-carboxamide)