Record Information |
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Version | 1.0 |
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Created at | 2020-11-23 19:43:29 UTC |
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Updated at | 2021-08-12 19:52:30 UTC |
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NP-MRD ID | NP0002913 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-Methoxybenzamide |
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Provided By | BMRB |
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Description | 3-Methoxybenzamide belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. It was first documented in 2008 (PMID: 17984079). Based on a literature review a significant number of articles have been published on 3-Methoxybenzamide (PMID: 33291418) (PMID: 32914698) (PMID: 32869646) (PMID: 30608678) (PMID: 30129416) (PMID: 29859907). |
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Structure | InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10) |
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Synonyms | Value | Source |
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3-Methoxy-benzamide | HMDB | m-Methoxybenzamide | HMDB | 3-Methoxybenzene-1-carboximidate | HMDB |
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Chemical Formula | C8H9NO2 |
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Average Mass | 151.1626 Da |
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Monoisotopic Mass | 151.06333 Da |
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IUPAC Name | 3-methoxybenzamide |
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Traditional Name | 3-methoxybenzamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC(=C1)C(N)=O |
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InChI Identifier | InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10) |
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InChI Key | VKPLPDIMEREJJF-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 500 MHz, methanol, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, methanol, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, methanol, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, methanol, experimental) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzamides |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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General References | - Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
- Chai WC, Whittall JJ, Song D, Polyak SW, Ogunniyi AD, Wang Y, Bi F, Ma S, Semple SJ, Venter H: Antimicrobial Action and Reversal of Resistance in MRSA by Difluorobenzamide Derivatives Targeted at FtsZ. Antibiotics (Basel). 2020 Dec 5;9(12). pii: antibiotics9120873. doi: 10.3390/antibiotics9120873. [PubMed:33291418 ]
- Huang P, Zhao J, Gao YH, Jin LX, Wang Q, Yu XH, Ji XH, Lu JF: N-{2-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]ethyl}-3-methoxybenzamide: design, synthesis, crystal structure, antiproliferative activity, DFT, Hirshfeld surface analysis and molecular docking study. J Biomol Struct Dyn. 2020 Sep 11:1-9. doi: 10.1080/07391102.2020.1819424. [PubMed:32914698 ]
- Liang L, Wang G, Haltli B, Marchbank DH, Stryhn H, Correa H, Kerr RG: Metabolomic Comparison and Assessment of Co-cultivation and a Heat-Killed Inducer Strategy in Activation of Cryptic Biosynthetic Pathways. J Nat Prod. 2020 Sep 25;83(9):2696-2705. doi: 10.1021/acs.jnatprod.0c00621. Epub 2020 Sep 1. [PubMed:32869646 ]
- Reed CW, Yohn SE, Washecheck JP, Roenfanz HF, Quitalig MC, Luscombe VB, Jenkins MT, Rodriguez AL, Engers DW, Blobaum AL, Conn PJ, Niswender CM, Lindsley CW: Discovery of an Orally Bioavailable and Central Nervous System (CNS) Penetrant mGlu7 Negative Allosteric Modulator (NAM) in Vivo Tool Compound: N-(2-(1 H-1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl)-4-(cyclopropylmethoxy)-3-methox ybenzamide (VU6012962). J Med Chem. 2019 Feb 14;62(3):1690-1695. doi: 10.1021/acs.jmedchem.8b01810. Epub 2019 Jan 17. [PubMed:30608678 ]
- Maria DS, Claramunt RM, Elguero J, Carda M, Falomir E, Martin-Beltran C: New N,C-Diaryl-1,2,4-triazol-3-ones: Synthesis and Evaluation as Anticancer Agents. Med Chem. 2019;15(4):360-372. doi: 10.2174/1573406414666180821103604. [PubMed:30129416 ]
- Gao M, Wang M, Zheng QH: Synthesis of carbon-11-labeled CK1 inhibitors as new potential PET radiotracers for imaging of Alzheimer's disease. Bioorg Med Chem Lett. 2018 Jul 15;28(13):2234-2238. doi: 10.1016/j.bmcl.2018.05.053. Epub 2018 May 29. [PubMed:29859907 ]
- Bi F, Ji S, Venter H, Liu J, Semple SJ, Ma S: Substitution of terminal amide with 1H-1,2,3-triazole: Identification of unexpected class of potent antibacterial agents. Bioorg Med Chem Lett. 2018 Mar 1;28(5):884-891. doi: 10.1016/j.bmcl.2018.02.001. Epub 2018 Feb 2. [PubMed:29433923 ]
- Briggs AG, Adams-Phillips LC, Keppler BD, Zebell SG, Arend KC, Apfelbaum AA, Smith JA, Bent AF: A transcriptomics approach uncovers novel roles for poly(ADP-ribosyl)ation in the basal defense response in Arabidopsis thaliana. PLoS One. 2017 Dec 28;12(12):e0190268. doi: 10.1371/journal.pone.0190268. eCollection 2017. [PubMed:29284022 ]
- Ame JC, Camuzeaux B, Dantzer F, Schreiber V: Purification of Recombinant Human PARP-3. Methods Mol Biol. 2017;1608:373-394. doi: 10.1007/978-1-4939-6993-7_24. [PubMed:28695522 ]
- Hu Z, Zhang S, Zhou W, Ma X, Xiang G: Synthesis and antibacterial activity of 3-benzylamide derivatives as FtsZ inhibitors. Bioorg Med Chem Lett. 2017 Apr 15;27(8):1854-1858. doi: 10.1016/j.bmcl.2017.02.032. Epub 2017 Feb 17. [PubMed:28285910 ]
- Wang Y, Yan M, Ma R, Ma S: Synthesis and antibacterial activity of novel 4-bromo-1H-indazole derivatives as FtsZ inhibitors. Arch Pharm (Weinheim). 2015 Apr;348(4):266-74. doi: 10.1002/ardp.201400412. Epub 2015 Mar 13. [PubMed:25773717 ]
- Lacivita E, De Giorgio P, Colabufo NA, Berardi F, Perrone R, Niso M, Leopoldo M: Design, synthesis, lipophilic properties, and binding affinities of potential ligands in positron emission tomography (PET) for visualization of brain dopamine D4 receptors. Chem Biodivers. 2014 Feb;11(2):299-310. doi: 10.1002/cbdv.201300194. [PubMed:24591318 ]
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