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 04:01:25 UTC |
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Update Date | 2021-09-26 23:00:27 UTC |
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HMDB ID | HMDB0249512 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- |
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Description | 3,4-dichloro-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]benzamide belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring. Based on a literature review very few articles have been published on 3,4-dichloro-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzamide, 3,4-dichloro-n-methyl-n-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 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 | CN(C1CCCCC1N1CCCC1)C(=O)C1=CC(Cl)=C(Cl)C=C1 InChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H24Cl2N2O |
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Average Molecular Weight | 355.3 |
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Monoisotopic Molecular Weight | 354.1265688 |
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IUPAC Name | 3,4-dichloro-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]benzamide |
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Traditional Name | 3,4-dichloro-N-methyl-N-[2-(pyrrolidin-1-yl)cyclohexyl]benzamide |
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CAS Registry Number | Not Available |
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SMILES | CN(C1CCCCC1N1CCCC1)C(=O)C1=CC(Cl)=C(Cl)C=C1 |
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InChI Identifier | InChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3 |
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InChI Key | JUBNVWGVNWIXMB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of 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 | 4-halobenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - 4-halobenzoic acid or derivatives
- 3-halobenzoic acid or derivatives
- Benzamide
- Benzoyl
- 1,2-dichlorobenzene
- Chlorobenzene
- Cyclohexylamine
- Halobenzene
- Aryl chloride
- Aryl halide
- N-alkylpyrrolidine
- Tertiary carboxylic acid amide
- Pyrrolidine
- Amino acid or derivatives
- Carboxamide group
- Tertiary aliphatic amine
- Tertiary amine
- Organoheterocyclic compound
- Azacycle
- Carboxylic acid derivative
- Organohalogen compound
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organochloride
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-2923000000-541176fef184d2c3d4b4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 10V, Positive-QTOF | splash10-0a4i-0119000000-969c66d285fc23c299a8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 20V, Positive-QTOF | splash10-0a4i-1329000000-8b677cba196ee02cc0a9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 40V, Positive-QTOF | splash10-00e9-9520000000-aa7ceac999b9eacce977 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 10V, Negative-QTOF | splash10-0udi-0009000000-9bf4c04071d842c70205 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 20V, Negative-QTOF | splash10-0udi-0139000000-3765a0cb4907a83a8102 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzamide, 3,4-dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)-, trans- 40V, Negative-QTOF | splash10-0udi-3139000000-e3a00e66b3ea2da9a750 | 2021-10-12 | Wishart Lab | View Spectrum |
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