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 15:04:51 UTC |
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Update Date | 2021-09-26 23:10:14 UTC |
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HMDB ID | HMDB0255442 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1-(2-Methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine |
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Description | NAN 190, also known as NAN-190, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on NAN 190. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(2-methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(2-Methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine 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=CC=CC=C1N1CCN(CCCCN2C(=O)C3=CC=CC=C3C2=O)CC1 InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3 |
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Synonyms | Value | Source |
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1-(2-Methoxyphenyl)-4-(4-(2-phthalimido)butyl)piperazine | ChEBI | NAN-190 | ChEBI | NAN190 | ChEBI | NAN 190 | MeSH |
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Chemical Formula | C23H27N3O3 |
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Average Molecular Weight | 393.487 |
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Monoisotopic Molecular Weight | 393.205241741 |
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IUPAC Name | 2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}-2,3-dihydro-1H-isoindole-1,3-dione |
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Traditional Name | 2-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}isoindole-1,3-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC=C1N1CCN(CCCCN2C(=O)C3=CC=CC=C3C2=O)CC1 |
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InChI Identifier | InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3 |
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InChI Key | SJDOMIRMMUGQQK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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 | Phenylpiperazines |
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Alternative Parents | |
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Substituents | - Phenylpiperazine
- N-arylpiperazine
- Phthalimide
- Isoindolone
- Isoindoline
- Isoindole
- Aminophenyl ether
- Isoindole or derivatives
- Methoxyaniline
- Anisole
- Phenoxy compound
- Phenol ether
- Tertiary aliphatic/aromatic amine
- Dialkylarylamine
- Aniline or substituted anilines
- Methoxybenzene
- Alkyl aryl ether
- N-alkylpiperazine
- Monocyclic benzene moiety
- Carboxylic acid imide, n-substituted
- Benzenoid
- Carboxylic acid imide
- Tertiary aliphatic amine
- Tertiary amine
- Amino acid or derivatives
- Carboxylic acid derivative
- Azacycle
- Ether
- Organic oxide
- Organic nitrogen compound
- Amine
- Organic oxygen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Not Available | 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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