Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-12 00:29:35 UTC |
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Update Date | 2021-09-26 23:18:24 UTC |
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HMDB ID | HMDB0260327 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide |
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Description | N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]ethanimidic acid belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review very few articles have been published on N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]ethanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[1-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide 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 | CC(=O)NC1(CC1)C1=CC=C(CN2CCN(CC2)C2=NC=CC=N2)C=C1 InChI=1S/C20H25N5O/c1-16(26)23-20(7-8-20)18-5-3-17(4-6-18)15-24-11-13-25(14-12-24)19-21-9-2-10-22-19/h2-6,9-10H,7-8,11-15H2,1H3,(H,23,26) |
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Synonyms | Value | Source |
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N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]ethanimidate | Generator | N-(1-(4-((4-(Pyrimidin-2-yl)piperazin-1-yl)methyl)phenyl)cyclopropyl)acetamide | MeSH |
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Chemical Formula | C20H25N5O |
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Average Molecular Weight | 351.454 |
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Monoisotopic Molecular Weight | 351.205910445 |
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IUPAC Name | N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]acetamide |
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Traditional Name | N-[1-(4-{[4-(pyrimidin-2-yl)piperazin-1-yl]methyl}phenyl)cyclopropyl]acetamide |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)NC1(CC1)C1=CC=C(CN2CCN(CC2)C2=NC=CC=N2)C=C1 |
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InChI Identifier | InChI=1S/C20H25N5O/c1-16(26)23-20(7-8-20)18-5-3-17(4-6-18)15-24-11-13-25(14-12-24)19-21-9-2-10-22-19/h2-6,9-10H,7-8,11-15H2,1H3,(H,23,26) |
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InChI Key | QUVHZANTGRHKML-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazinanes |
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Sub Class | Piperazines |
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Direct Parent | N-arylpiperazines |
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Alternative Parents | |
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Substituents | - N-arylpiperazine
- Benzylamine
- Phenylmethylamine
- Dialkylarylamine
- Aminopyrimidine
- Aralkylamine
- N-alkylpiperazine
- Monocyclic benzene moiety
- Pyrimidine
- Benzenoid
- Heteroaromatic compound
- Acetamide
- Amino acid or derivatives
- Carboxamide group
- Secondary carboxylic acid amide
- Tertiary amine
- Tertiary aliphatic amine
- Carboxylic acid derivative
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Amine
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxygen 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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N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TMS,isomer #1 | CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C | 3102.8 | Semi standard non polar | 33892256 | N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TMS,isomer #1 | CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C | 2945.4 | Standard non polar | 33892256 | N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TMS,isomer #1 | CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C | 4115.1 | Standard polar | 33892256 | N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TBDMS,isomer #1 | CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C(C)(C)C | 3250.8 | Semi standard non polar | 33892256 | N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TBDMS,isomer #1 | CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C(C)(C)C | 3248.5 | Standard non polar | 33892256 | N-[1-[4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]cyclopropyl]acetamide,1TBDMS,isomer #1 | CC(=O)N(C1(C2=CC=C(CN3CCN(C4=NC=CC=N4)CC3)C=C2)CC1)[Si](C)(C)C(C)(C)C | 4156.2 | Standard polar | 33892256 |
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