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 19:17:36 UTC |
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Update Date | 2021-09-26 23:14:47 UTC |
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HMDB ID | HMDB0258098 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate |
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Description | tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. Based on a literature review very few articles have been published on tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate 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(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(NC(=O)C2=C(Cl)C=CC(=C2)[N+]([O-])=O)C=C1 InChI=1S/C22H25ClN4O5/c1-22(2,3)32-21(29)26-12-10-25(11-13-26)16-6-4-15(5-7-16)24-20(28)18-14-17(27(30)31)8-9-19(18)23/h4-9,14H,10-13H2,1-3H3,(H,24,28) |
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Synonyms | Value | Source |
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Tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylic acid | Generator | Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylic acid | Generator | N-(4-(4-Tert-butoxycarbonylpiperazin-1-yl)phenyl)-(2-chloro-5-nitrophenyl)carboxamide | MeSH |
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Chemical Formula | C22H25ClN4O5 |
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Average Molecular Weight | 460.92 |
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Monoisotopic Molecular Weight | 460.1513476 |
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IUPAC Name | tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate |
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Traditional Name | tert-butyl 4-[4-(2-chloro-5-nitrobenzamido)phenyl]piperazine-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(NC(=O)C2=C(Cl)C=CC(=C2)[N+]([O-])=O)C=C1 |
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InChI Identifier | InChI=1S/C22H25ClN4O5/c1-22(2,3)32-21(29)26-12-10-25(11-13-26)16-6-4-15(5-7-16)24-20(28)18-14-17(27(30)31)8-9-19(18)23/h4-9,14H,10-13H2,1-3H3,(H,24,28) |
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InChI Key | ZHFXMKLWVVBJRC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. |
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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 | Anilides |
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Direct Parent | Benzanilides |
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Alternative Parents | |
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Substituents | - Benzanilide
- N-arylpiperazine
- Phenylpiperazine
- 2-halobenzoic acid or derivatives
- Halobenzoic acid or derivatives
- Piperazine-1-carboxylic acid
- Benzamide
- Nitrobenzene
- Benzoic acid or derivatives
- Dialkylarylamine
- Nitroaromatic compound
- Aniline or substituted anilines
- Tertiary aliphatic/aromatic amine
- Benzoyl
- Halobenzene
- Chlorobenzene
- 1,4-diazinane
- Aryl halide
- Aryl chloride
- Piperazine
- Vinylogous halide
- Carbamic acid ester
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Tertiary amine
- Carboxamide group
- Organic nitro compound
- C-nitro compound
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organic oxoazanium
- Carboxylic acid derivative
- Organoheterocyclic compound
- Organic zwitterion
- Amine
- Organic salt
- Organohalogen compound
- Organochloride
- Carbonyl group
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Organooxygen 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 204.963 | 30932474 | DeepCCS | [M-H]- | 202.568 | 30932474 | DeepCCS | [M-2H]- | 235.451 | 30932474 | DeepCCS | [M+Na]+ | 210.876 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TMS,isomer #1 | CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C)C=C2)CC1 | 3919.4 | Semi standard non polar | 33892256 | Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TMS,isomer #1 | CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C)C=C2)CC1 | 3508.0 | Standard non polar | 33892256 | Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TMS,isomer #1 | CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C)C=C2)CC1 | 4428.7 | Standard polar | 33892256 | Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TBDMS,isomer #1 | CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 4182.9 | Semi standard non polar | 33892256 | Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TBDMS,isomer #1 | CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 3697.3 | Standard non polar | 33892256 | Tert-butyl 4-[4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]piperazine-1-carboxylate,1TBDMS,isomer #1 | CC(C)(C)OC(=O)N1CCN(C2=CC=C(N(C(=O)C3=CC([N+](=O)[O-])=CC=C3Cl)[Si](C)(C)C(C)(C)C)C=C2)CC1 | 4441.3 | Standard polar | 33892256 |
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