Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 16:22:05 UTC |
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Update Date | 2021-09-26 23:11:33 UTC |
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HMDB ID | HMDB0256106 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Pancopride |
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Description | Pancopride belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring. Based on a literature review a significant number of articles have been published on Pancopride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pancopride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pancopride 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 | NC1=C(Cl)C=C(C(=O)NC2CN3CCC2CC3)C(OCC2CC2)=C1 InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23) |
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Synonyms | Value | Source |
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4-Amino-N-{1-azabicyclo[2.2.2]octan-3-yl}-5-chloro-2-(cyclopropylmethoxy)benzene-1-carboximidate | HMDB | N-(1-Azabicyclo(2.2.2)oct-3-yl)-2-cyclopropylmethoxy-4-amino-5-chlorobenzamide | HMDB | Pancopride, (+-)-isomer | HMDB |
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Chemical Formula | C18H24ClN3O2 |
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Average Molecular Weight | 349.86 |
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Monoisotopic Molecular Weight | 349.1557047 |
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IUPAC Name | 4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}-5-chloro-2-(cyclopropylmethoxy)benzamide |
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Traditional Name | 4-amino-N-{1-azabicyclo[2.2.2]octan-3-yl}-5-chloro-2-(cyclopropylmethoxy)benzamide |
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CAS Registry Number | Not Available |
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SMILES | NC1=C(Cl)C=C(C(=O)NC2CN3CCC2CC3)C(OCC2CC2)=C1 |
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InChI Identifier | InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23) |
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InChI Key | DBQMQBCSKXTCIJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the 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 | Aminobenzamides |
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Alternative Parents | |
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Substituents | - Aminobenzamide
- Halobenzoic acid or derivatives
- 3-halobenzoic acid or derivatives
- Aminophenyl ether
- Benzamide
- Phenoxy compound
- Benzoyl
- Aniline or substituted anilines
- Phenol ether
- Quinuclidine
- Alkyl aryl ether
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Piperidine
- Amino acid or derivatives
- Carboxamide group
- Tertiary aliphatic amine
- Tertiary amine
- Secondary carboxylic acid amide
- Ether
- Organoheterocyclic compound
- Carboxylic acid derivative
- Azacycle
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Primary amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Pancopride,1TMS,isomer #1 | C[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl | 3164.8 | Semi standard non polar | 33892256 | Pancopride,1TMS,isomer #1 | C[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl | 2758.5 | Standard non polar | 33892256 | Pancopride,1TMS,isomer #1 | C[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl | 4176.5 | Standard polar | 33892256 | Pancopride,1TMS,isomer #2 | C[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N)C=C1OCC1CC1)C1CN2CCC1CC2 | 2952.1 | Semi standard non polar | 33892256 | Pancopride,1TMS,isomer #2 | C[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N)C=C1OCC1CC1)C1CN2CCC1CC2 | 2693.3 | Standard non polar | 33892256 | Pancopride,1TMS,isomer #2 | C[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N)C=C1OCC1CC1)C1CN2CCC1CC2 | 4159.1 | Standard polar | 33892256 | Pancopride,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl)[Si](C)(C)C | 3063.7 | Semi standard non polar | 33892256 | Pancopride,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl)[Si](C)(C)C | 2845.1 | Standard non polar | 33892256 | Pancopride,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl)[Si](C)(C)C | 4001.4 | Standard polar | 33892256 | Pancopride,2TMS,isomer #2 | C[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)N(C2CN3CCC2CC3)[Si](C)(C)C)C=C1Cl | 3015.9 | Semi standard non polar | 33892256 | Pancopride,2TMS,isomer #2 | C[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)N(C2CN3CCC2CC3)[Si](C)(C)C)C=C1Cl | 2779.0 | Standard non polar | 33892256 | Pancopride,2TMS,isomer #2 | C[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)N(C2CN3CCC2CC3)[Si](C)(C)C)C=C1Cl | 3662.8 | Standard polar | 33892256 | Pancopride,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OCC1CC1)C1CN2CCC1CC2 | 2922.0 | Semi standard non polar | 33892256 | Pancopride,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OCC1CC1)C1CN2CCC1CC2 | 2824.3 | Standard non polar | 33892256 | Pancopride,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1OCC1CC1)C1CN2CCC1CC2 | 3488.4 | Standard polar | 33892256 | Pancopride,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl | 3374.2 | Semi standard non polar | 33892256 | Pancopride,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl | 2948.9 | Standard non polar | 33892256 | Pancopride,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl | 4225.5 | Standard polar | 33892256 | Pancopride,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N)C=C1OCC1CC1)C1CN2CCC1CC2 | 3149.8 | Semi standard non polar | 33892256 | Pancopride,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N)C=C1OCC1CC1)C1CN2CCC1CC2 | 2874.5 | Standard non polar | 33892256 | Pancopride,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N)C=C1OCC1CC1)C1CN2CCC1CC2 | 4205.8 | Standard polar | 33892256 | Pancopride,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl)[Si](C)(C)C(C)(C)C | 3480.4 | Semi standard non polar | 33892256 | Pancopride,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl)[Si](C)(C)C(C)(C)C | 3218.9 | Standard non polar | 33892256 | Pancopride,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC(OCC2CC2)=C(C(=O)NC2CN3CCC2CC3)C=C1Cl)[Si](C)(C)C(C)(C)C | 4009.7 | Standard polar | 33892256 | Pancopride,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)N(C2CN3CCC2CC3)[Si](C)(C)C(C)(C)C)C=C1Cl | 3403.4 | Semi standard non polar | 33892256 | Pancopride,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)N(C2CN3CCC2CC3)[Si](C)(C)C(C)(C)C)C=C1Cl | 3122.5 | Standard non polar | 33892256 | Pancopride,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC(OCC2CC2)=C(C(=O)N(C2CN3CCC2CC3)[Si](C)(C)C(C)(C)C)C=C1Cl | 3793.2 | Standard polar | 33892256 | Pancopride,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OCC1CC1)C1CN2CCC1CC2 | 3533.7 | Semi standard non polar | 33892256 | Pancopride,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OCC1CC1)C1CN2CCC1CC2 | 3375.9 | Standard non polar | 33892256 | Pancopride,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(Cl)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OCC1CC1)C1CN2CCC1CC2 | 3652.5 | Standard polar | 33892256 |
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