Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:52:49 UTC |
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Update Date | 2021-09-26 22:54:32 UTC |
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HMDB ID | HMDB0245831 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide |
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Description | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review very few articles have been published on 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-carbamyl-(3'-picolyl)-4-methoxy-1-benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC1=C(C=C(C=C1)C(N)=O)C(=O)NCC1=CN=CC=C1 InChI=1S/C15H15N3O3/c1-21-13-5-4-11(14(16)19)7-12(13)15(20)18-9-10-3-2-6-17-8-10/h2-8H,9H2,1H3,(H2,16,19)(H,18,20) |
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Synonyms | Not Available |
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Chemical Formula | C15H15N3O3 |
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Average Molecular Weight | 285.303 |
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Monoisotopic Molecular Weight | 285.111341355 |
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IUPAC Name | 6-methoxy-N1-[(pyridin-3-yl)methyl]benzene-1,3-dicarboxamide |
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Traditional Name | 6-methoxy-N1-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(C=C(C=C1)C(N)=O)C(=O)NCC1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C15H15N3O3/c1-21-13-5-4-11(14(16)19)7-12(13)15(20)18-9-10-3-2-6-17-8-10/h2-8H,9H2,1H3,(H2,16,19)(H,18,20) |
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InChI Key | QWZWECXMQXZQOG-UHFFFAOYSA-N |
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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 | |
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Substituents | - Benzamide
- Phenoxy compound
- Anisole
- Benzoyl
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Pyridine
- Heteroaromatic compound
- Carboxamide group
- Primary carboxylic acid amide
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Ether
- Azacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular 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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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TMS,isomer #1 | COC1=CC=C(C(=O)N[Si](C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 2993.5 | Semi standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TMS,isomer #1 | COC1=CC=C(C(=O)N[Si](C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 2769.1 | Standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TMS,isomer #1 | COC1=CC=C(C(=O)N[Si](C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 3697.2 | Standard polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TMS,isomer #2 | COC1=CC=C(C(N)=O)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C | 2878.3 | Semi standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TMS,isomer #2 | COC1=CC=C(C(N)=O)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C | 2645.8 | Standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TMS,isomer #2 | COC1=CC=C(C(N)=O)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C | 3882.3 | Standard polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 2960.5 | Semi standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 2787.9 | Standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 3503.0 | Standard polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TMS,isomer #2 | COC1=CC=C(C(=O)N[Si](C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C | 2903.6 | Semi standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TMS,isomer #2 | COC1=CC=C(C(=O)N[Si](C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C | 2761.4 | Standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TMS,isomer #2 | COC1=CC=C(C(=O)N[Si](C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C | 3441.7 | Standard polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,3TMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C | 2848.5 | Semi standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,3TMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C | 2720.1 | Standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,3TMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C | 3275.5 | Standard polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TBDMS,isomer #1 | COC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 3214.8 | Semi standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TBDMS,isomer #1 | COC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 2972.1 | Standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TBDMS,isomer #1 | COC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 3745.0 | Standard polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TBDMS,isomer #2 | COC1=CC=C(C(N)=O)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 3146.3 | Semi standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TBDMS,isomer #2 | COC1=CC=C(C(N)=O)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 2841.7 | Standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,1TBDMS,isomer #2 | COC1=CC=C(C(N)=O)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 3915.5 | Standard polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TBDMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 3462.6 | Semi standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TBDMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 3141.4 | Standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TBDMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)NCC1=CC=CN=C1 | 3571.8 | Standard polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TBDMS,isomer #2 | COC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 3386.2 | Semi standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TBDMS,isomer #2 | COC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 3106.4 | Standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,2TBDMS,isomer #2 | COC1=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 3583.7 | Standard polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,3TBDMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 3573.6 | Semi standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,3TBDMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 3224.3 | Standard non polar | 33892256 | 3-Carbamyl-(3'-picolyl)-4-methoxy-1-benzamide,3TBDMS,isomer #1 | COC1=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1C(=O)N(CC1=CC=CN=C1)[Si](C)(C)C(C)(C)C | 3500.6 | Standard polar | 33892256 |
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