Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:38:06 UTC |
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Update Date | 2022-03-07 02:52:38 UTC |
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HMDB ID | HMDB0030639 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (±)-Tembamide |
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Description | (±)-Tembamide, also known as tembamide, belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review a significant number of articles have been published on (±)-Tembamide. |
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Structure | COC1=CC=C(C=C1)C(O)CNC(=O)C1=CC=CC=C1 InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19) |
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Synonyms | Value | Source |
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Tembamide | HMDB | N-[2-Hydroxy-2-(4-methoxyphenyl)ethyl]benzenecarboximidate | HMDB |
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Chemical Formula | C16H17NO3 |
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Average Molecular Weight | 271.3111 |
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Monoisotopic Molecular Weight | 271.120843415 |
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IUPAC Name | N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide |
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Traditional Name | N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]benzamide |
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CAS Registry Number | 15298-28-9 |
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SMILES | COC1=CC=C(C=C1)C(O)CNC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)15(18)11-17-16(19)13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3,(H,17,19) |
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InChI Key | NICURWGAEFHESQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Benzamides |
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Alternative Parents | |
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Substituents | - Benzamide
- Anisole
- Benzoyl
- Phenol ether
- Methoxybenzene
- Phenoxy compound
- Alkyl aryl ether
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Ether
- Carboxylic acid derivative
- Aromatic alcohol
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 156 - 157 °C | 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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(??)-Tembamide,1TMS,isomer #1 | COC1=CC=C(C(CNC(=O)C2=CC=CC=C2)O[Si](C)(C)C)C=C1 | 2518.2 | Semi standard non polar | 33892256 | (??)-Tembamide,1TMS,isomer #2 | COC1=CC=C(C(O)CN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C1 | 2448.4 | Semi standard non polar | 33892256 | (±)-Tembamide,2TMS,isomer #1 | COC1=CC=C(C(CN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)C=C1 | 2422.3 | Semi standard non polar | 33892256 | (±)-Tembamide,2TMS,isomer #1 | COC1=CC=C(C(CN(C(=O)C2=CC=CC=C2)[Si](C)(C)C)O[Si](C)(C)C)C=C1 | 2318.0 | Standard non polar | 33892256 | (??)-Tembamide,1TBDMS,isomer #1 | COC1=CC=C(C(CNC(=O)C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1 | 2757.3 | Semi standard non polar | 33892256 | (??)-Tembamide,1TBDMS,isomer #2 | COC1=CC=C(C(O)CN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1 | 2725.7 | Semi standard non polar | 33892256 | (±)-Tembamide,2TBDMS,isomer #1 | COC1=CC=C(C(CN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 2911.8 | Semi standard non polar | 33892256 | (±)-Tembamide,2TBDMS,isomer #1 | COC1=CC=C(C(CN(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=C1 | 2749.9 | Standard non 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 - (±)-Tembamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-1910000000-5b3fe52a457401a5ac47 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-Tembamide GC-MS (1 TMS) - 70eV, Positive | splash10-0a4i-3930000000-a2d9235caba15c3dc1db | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (±)-Tembamide 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 - (±)-Tembamide 10V, Positive-QTOF | splash10-0uk9-0290000000-50d7e51af493390c9ad4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Tembamide 20V, Positive-QTOF | splash10-0zgi-0930000000-69af42e85fc1073791ff | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Tembamide 40V, Positive-QTOF | splash10-0a4i-2900000000-ec50b361cdf7b3d7722e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Tembamide 10V, Negative-QTOF | splash10-00di-0290000000-b03c32de7f3be48c3ef5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Tembamide 20V, Negative-QTOF | splash10-0fk9-3980000000-c01d421b5e4ef182b906 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Tembamide 40V, Negative-QTOF | splash10-05bf-9800000000-c5661c5b07143059d2db | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Tembamide 10V, Positive-QTOF | splash10-0ab9-0930000000-335034c5844b2aa41e3e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Tembamide 20V, Positive-QTOF | splash10-0a4i-0910000000-13434278fd6b8ffafc20 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Tembamide 40V, Positive-QTOF | splash10-056r-8900000000-322be8b93e967cda5b3e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Tembamide 10V, Negative-QTOF | splash10-0002-0920000000-c5c801acc73ea1692901 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Tembamide 20V, Negative-QTOF | splash10-0096-9310000000-80969065864c30eb5a78 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (±)-Tembamide 40V, Negative-QTOF | splash10-00bc-9430000000-9504f160ecfe827de199 | 2021-09-22 | Wishart Lab | View Spectrum |
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