Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-11-21 17:37:27 UTC |
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Update Date | 2022-03-07 03:18:13 UTC |
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HMDB ID | HMDB0240225 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Oxatomide |
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Description | Oxatomide, also known as celtect, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. In humans, oxatomide is involved in the oxatomide h1-antihistamine action pathway. Oxatomide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Oxatomide. |
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Structure | O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) |
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Synonyms | Value | Source |
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Celtect | Kegg | Cobiona | HMDB | Dasten | HMDB | KW 4354 | HMDB | NSC 309710 | HMDB | R 35443 | HMDB | Tinset | HMDB, MeSH | Oxatomide | HMDB, MeSH | Oxatimide | MeSH, HMDB |
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Chemical Formula | C27H30N4O |
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Average Molecular Weight | 426.564 |
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Monoisotopic Molecular Weight | 426.241961602 |
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IUPAC Name | 1-{3-[4-(diphenylmethyl)piperazin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one |
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Traditional Name | oxatomide |
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CAS Registry Number | 60607-34-3 |
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SMILES | O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) |
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InChI Key | BAINIUMDFURPJM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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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 | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- Benzimidazole
- N-alkylpiperazine
- Aralkylamine
- 1,4-diazinane
- N-substituted imidazole
- Piperazine
- Azole
- Imidazole
- Heteroaromatic compound
- Urea
- Tertiary aliphatic amine
- Tertiary amine
- Organoheterocyclic compound
- Azacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | Not Available |
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Process | |
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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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Oxatomide,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21 | 3597.5 | Semi standard non polar | 33892256 | Oxatomide,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21 | 2084.6 | Standard non polar | 33892256 | Oxatomide,1TMS,isomer #1 | C[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21 | 4667.6 | Standard polar | 33892256 | Oxatomide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21 | 3728.8 | Semi standard non polar | 33892256 | Oxatomide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21 | 2219.5 | Standard non polar | 33892256 | Oxatomide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(=O)N(CCCN2CCN(C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21 | 4679.6 | 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 - Oxatomide 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 - Oxatomide 10V, Positive-QTOF | splash10-004i-0220900000-cc17eb9e27e757293746 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxatomide 20V, Positive-QTOF | splash10-0170-0940300000-4a2a5de4a32bcd86e86a | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxatomide 40V, Positive-QTOF | splash10-014r-3930000000-458ccd12f5ae59be98d2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxatomide 10V, Negative-QTOF | splash10-004i-0100900000-f3d9f74bd5c101766086 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxatomide 20V, Negative-QTOF | splash10-0059-0921700000-eb30950f94d7d9158786 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxatomide 40V, Negative-QTOF | splash10-00lr-1900000000-b20088329067e560532c | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxatomide 10V, Positive-QTOF | splash10-004i-0100900000-25533c31e2f79b3c7570 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxatomide 20V, Positive-QTOF | splash10-014i-0903300000-66446daa8309ebb63e64 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxatomide 40V, Positive-QTOF | splash10-014i-1913000000-62a67d8f078cf52ff734 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxatomide 10V, Negative-QTOF | splash10-004i-0000900000-c604a958ce1feeb0a716 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxatomide 20V, Negative-QTOF | splash10-004j-0307900000-9fca76ec2d117b8b0673 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Oxatomide 40V, Negative-QTOF | splash10-05o3-2913000000-edbf519859a2410eadf0 | 2021-09-22 | Wishart Lab | View Spectrum |
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