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 17:50:54 UTC |
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Update Date | 2023-02-21 17:22:33 UTC |
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HMDB ID | HMDB0032635 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N,N-Diethylbenzeneacetamide |
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Description | N,N-Diethylbenzeneacetamide, also known as N,N-diethylphenylacetamide or DEPA, belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on N,N-Diethylbenzeneacetamide. |
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Structure | InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 |
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Synonyms | Value | Source |
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DEPA | Kegg | Benzeneacetamide, N,N-diethyl- (9ci) | HMDB | N,N-Diethyl phenylacetamide | HMDB | N,N-Diethyl-2-phenyl-acetamide | HMDB | N,N-Diethyl-2-phenylacetamide | HMDB | N,N-Diethyl-benzeneacetamide | HMDB | N,N-Diethylbenzeneacetamide, 9ci | HMDB | N,N-Diethylphenylacetamide | HMDB | NN-Diethyl-benzeneacetamide | HMDB | Phenyl-N, N-diethylacetamide | HMDB | Phenyl-N,N-diethylacetamide | HMDB | Diethyl phenyl acetamide | HMDB |
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Chemical Formula | C12H17NO |
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Average Molecular Weight | 191.2695 |
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Monoisotopic Molecular Weight | 191.131014171 |
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IUPAC Name | N,N-diethyl-2-phenylacetamide |
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Traditional Name | DEPA |
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CAS Registry Number | 2431-96-1 |
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SMILES | CCN(CC)C(=O)CC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C12H17NO/c1-3-13(4-2)12(14)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3 |
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InChI Key | UXDAWVUDZLBBAM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. |
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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 | Phenylacetamides |
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Direct Parent | Phenylacetamides |
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Alternative Parents | |
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Substituents | - Phenylacetamide
- Tertiary 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 homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | 86 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 2.40 | 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - N,N-Diethylbenzeneacetamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9300000000-2dba1a3e0a4b8076ef94 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N,N-Diethylbenzeneacetamide 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-qTof , Positive-QTOF | splash10-0006-3923300011-afec0486fdd9d8a69283 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOF | splash10-0006-0900000000-9d694b7750da7dd40791 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOF | splash10-0006-2900000000-4d9c6ad71c6ddd203611 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOF | splash10-0006-9100000000-9d09f245dc46c5d0e26d | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOF | splash10-0006-9000000000-3f209cd77a0444eec8d1 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide LC-ESI-QQ , positive-QTOF | splash10-0006-9000000000-e154c22821fd0056a97c | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide , positive-QTOF | splash10-0006-3923300011-afec0486fdd9d8a69283 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Positive-QTOF | splash10-0006-2900000000-5ec9caad3edd56a566a4 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Positive-QTOF | splash10-006x-7900000000-88757f2d280019f5da30 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Positive-QTOF | splash10-0006-9100000000-174adbe61cffa4d6e6e0 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Negative-QTOF | splash10-0006-0900000000-c28ee9301e6d92df9811 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Negative-QTOF | splash10-006x-6900000000-144d15398fdd278aeacc | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Negative-QTOF | splash10-0006-9200000000-782c5bd848825aedec07 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Negative-QTOF | splash10-0006-3900000000-79c0a9a27d1188a614bf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Negative-QTOF | splash10-0006-9300000000-c958e085730ba642bc39 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Negative-QTOF | splash10-0006-9200000000-92363fcec4486a04b206 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 10V, Positive-QTOF | splash10-0006-2900000000-2e30c669d63057e61749 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 20V, Positive-QTOF | splash10-006x-9100000000-dc46a25235daa0c54588 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N,N-Diethylbenzeneacetamide 40V, Positive-QTOF | splash10-0006-9100000000-1881a5624d0e9d641083 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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