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 18:09:22 UTC |
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Update Date | 2021-09-26 23:13:30 UTC |
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HMDB ID | HMDB0257254 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Benzamide, 4-chloro-N-(2-(3-oxo-4-morpholinyl)ethyl)- |
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Description | 4-chloro-N-[2-(3-oxomorpholin-4-yl)ethyl]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 4-chloro-N-[2-(3-oxomorpholin-4-yl)ethyl]benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzamide, 4-chloro-n-(2-(3-oxo-4-morpholinyl)ethyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzamide, 4-chloro-N-(2-(3-oxo-4-morpholinyl)ethyl)- 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 | ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1=O InChI=1S/C13H15ClN2O3/c14-11-3-1-10(2-4-11)13(18)15-5-6-16-7-8-19-9-12(16)17/h1-4H,5-9H2,(H,15,18) |
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Synonyms | Not Available |
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Chemical Formula | C13H15ClN2O3 |
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Average Molecular Weight | 282.72 |
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Monoisotopic Molecular Weight | 282.0771201 |
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IUPAC Name | 4-chloro-N-[2-(3-oxomorpholin-4-yl)ethyl]benzamide |
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Traditional Name | 4-chloro-N-[2-(3-oxomorpholin-4-yl)ethyl]benzamide |
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CAS Registry Number | Not Available |
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SMILES | ClC1=CC=C(C=C1)C(=O)NCCN1CCOCC1=O |
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InChI Identifier | InChI=1S/C13H15ClN2O3/c14-11-3-1-10(2-4-11)13(18)15-5-6-16-7-8-19-9-12(16)17/h1-4H,5-9H2,(H,15,18) |
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InChI Key | MSTSJTNXRXBTIP-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
- Benzamide
- Benzoyl
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Oxazinane
- Morpholine
- Tertiary carboxylic acid amide
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Oxacycle
- Dialkyl ether
- Ether
- Azacycle
- Organoheterocyclic compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organohalogen compound
- Organochloride
- Organonitrogen 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Benzamide, 4-chloro-N-(2-(3-oxo-4-morpholinyl)ethyl)-,1TMS,isomer #1 | C[Si](C)(C)N(CCN1CCOCC1=O)C(=O)C1=CC=C(Cl)C=C1 | 2526.5 | Semi standard non polar | 33892256 | Benzamide, 4-chloro-N-(2-(3-oxo-4-morpholinyl)ethyl)-,1TMS,isomer #1 | C[Si](C)(C)N(CCN1CCOCC1=O)C(=O)C1=CC=C(Cl)C=C1 | 2411.4 | Standard non polar | 33892256 | Benzamide, 4-chloro-N-(2-(3-oxo-4-morpholinyl)ethyl)-,1TMS,isomer #1 | C[Si](C)(C)N(CCN1CCOCC1=O)C(=O)C1=CC=C(Cl)C=C1 | 3429.7 | Standard polar | 33892256 | Benzamide, 4-chloro-N-(2-(3-oxo-4-morpholinyl)ethyl)-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCN1CCOCC1=O)C(=O)C1=CC=C(Cl)C=C1 | 2779.4 | Semi standard non polar | 33892256 | Benzamide, 4-chloro-N-(2-(3-oxo-4-morpholinyl)ethyl)-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCN1CCOCC1=O)C(=O)C1=CC=C(Cl)C=C1 | 2648.8 | Standard non polar | 33892256 | Benzamide, 4-chloro-N-(2-(3-oxo-4-morpholinyl)ethyl)-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCN1CCOCC1=O)C(=O)C1=CC=C(Cl)C=C1 | 3480.2 | Standard polar | 33892256 |
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