Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:49:57 UTC |
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Update Date | 2021-09-26 22:52:36 UTC |
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HMDB ID | HMDB0244689 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide |
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Description | N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Based on a literature review very few articles have been published on N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-(1-naphthalenyl)ethyl)cyclobutanecarboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide 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 | O=C(NCCC1=CC=CC2=CC=CC=C12)C1CCC1 InChI=1S/C17H19NO/c19-17(15-8-4-9-15)18-12-11-14-7-3-6-13-5-1-2-10-16(13)14/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,18,19) |
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Synonyms | Not Available |
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Chemical Formula | C17H19NO |
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Average Molecular Weight | 253.345 |
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Monoisotopic Molecular Weight | 253.146664236 |
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IUPAC Name | N-[2-(naphthalen-1-yl)ethyl]cyclobutanecarboxamide |
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Traditional Name | N-[2-(naphthalen-1-yl)ethyl]cyclobutanecarboxamide |
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CAS Registry Number | Not Available |
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SMILES | O=C(NCCC1=CC=CC2=CC=CC=C12)C1CCC1 |
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InChI Identifier | InChI=1S/C17H19NO/c19-17(15-8-4-9-15)18-12-11-14-7-3-6-13-5-1-2-10-16(13)14/h1-3,5-7,10,15H,4,8-9,11-12H2,(H,18,19) |
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InChI Key | GLXSBZGTGMPDKH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Not Available |
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Direct Parent | Naphthalenes |
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Alternative Parents | |
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Substituents | - Naphthalene
- Secondary carboxylic acid amide
- Carboxamide group
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide,1TMS,isomer #1 | C[Si](C)(C)N(CCC1=CC=CC2=CC=CC=C12)C(=O)C1CCC1 | 2333.4 | Semi standard non polar | 33892256 | N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide,1TMS,isomer #1 | C[Si](C)(C)N(CCC1=CC=CC2=CC=CC=C12)C(=O)C1CCC1 | 2422.8 | Standard non polar | 33892256 | N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide,1TMS,isomer #1 | C[Si](C)(C)N(CCC1=CC=CC2=CC=CC=C12)C(=O)C1CCC1 | 3027.6 | Standard polar | 33892256 | N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCC1=CC=CC2=CC=CC=C12)C(=O)C1CCC1 | 2569.7 | Semi standard non polar | 33892256 | N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCC1=CC=CC2=CC=CC=C12)C(=O)C1CCC1 | 2655.9 | Standard non polar | 33892256 | N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CCC1=CC=CC2=CC=CC=C12)C(=O)C1CCC1 | 3095.8 | Standard polar | 33892256 |
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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 - N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6u-9530000000-a85f0dea202f9263e8a3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide 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 - N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide 10V, Positive-QTOF | splash10-0zfr-0690000000-0c1c5bcf94bcb420df5d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide 20V, Positive-QTOF | splash10-0pb9-4790000000-e9a08903a92077a5a1c8 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide 40V, Positive-QTOF | splash10-0a6r-1900000000-471c3a38ac38fe9248bc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide 10V, Negative-QTOF | splash10-0udi-0190000000-623eded1ab854bb3d8b0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide 20V, Negative-QTOF | splash10-0f6x-9780000000-bb0f2bf1f672afc468b2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(2-(1-Naphthalenyl)ethyl)cyclobutanecarboxamide 40V, Negative-QTOF | splash10-0006-8910000000-7b90f9f9984f6898c887 | 2021-10-12 | Wishart Lab | View Spectrum |
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