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 17:49:31 UTC |
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Update Date | 2022-03-07 02:53:20 UTC |
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HMDB ID | HMDB0032383 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide |
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Description | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide. |
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Structure | COC1=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=CC(C)=C1 InChI=1S/C18H21N3O3/c1-13-6-7-14(16(11-13)24-2)12-21-18(23)17(22)20-10-8-15-5-3-4-9-19-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23) |
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Synonyms | Not Available |
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Chemical Formula | C18H21N3O3 |
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Average Molecular Weight | 327.3776 |
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Monoisotopic Molecular Weight | 327.158291553 |
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IUPAC Name | N-[(2-methoxy-4-methylphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide |
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Traditional Name | N-[(2-methoxy-4-methylphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide |
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CAS Registry Number | 745047-97-6 |
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SMILES | COC1=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=CC(C)=C1 |
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InChI Identifier | InChI=1S/C18H21N3O3/c1-13-6-7-14(16(11-13)24-2)12-21-18(23)17(22)20-10-8-15-5-3-4-9-19-15/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23) |
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InChI Key | DWXUCYSOIKPLJM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Alpha amino acid amides |
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Alternative Parents | |
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Substituents | - Alpha-amino acid amide
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- Toluene
- Monocyclic benzene moiety
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Carboxamide group
- Secondary carboxylic acid amide
- Azacycle
- Ether
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic oxygen 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 | |
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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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N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #1 | COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=CC=N1)[Si](C)(C)C | 2890.3 | Semi standard non polar | 33892256 | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #1 | COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=CC=N1)[Si](C)(C)C | 2582.0 | Standard non polar | 33892256 | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #2 | COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C | 2938.0 | Semi standard non polar | 33892256 | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TMS,isomer #2 | COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C | 2787.7 | Standard non polar | 33892256 | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TMS,isomer #1 | COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C)[Si](C)(C)C | 2774.2 | Semi standard non polar | 33892256 | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TMS,isomer #1 | COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C)[Si](C)(C)C | 2776.6 | Standard non polar | 33892256 | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #1 | COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C | 3128.2 | Semi standard non polar | 33892256 | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #1 | COC1=CC(C)=CC=C1CN(C(=O)C(=O)NCCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C | 2890.6 | Standard non polar | 33892256 | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #2 | COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C | 3176.1 | Semi standard non polar | 33892256 | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,1TBDMS,isomer #2 | COC1=CC(C)=CC=C1CNC(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C | 2977.1 | Standard non polar | 33892256 | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TBDMS,isomer #1 | COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3268.5 | Semi standard non polar | 33892256 | N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide,2TBDMS,isomer #1 | COC1=CC(C)=CC=C1CN(C(=O)C(=O)N(CCC1=CC=CC=N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3172.4 | 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 - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-052s-2920000000-3caab1d6731b9a3750f6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 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 - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Positive-QTOF | splash10-004i-0914000000-a769cc99060f8374d363 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Positive-QTOF | splash10-052r-0900000000-3d9a4bd6797c268b03f3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Positive-QTOF | splash10-0a4r-3900000000-eba40cad1051c51ac80b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Negative-QTOF | splash10-004i-0916000000-293727dbac6f878e5b74 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Negative-QTOF | splash10-00di-1921000000-66c046b4fb74099c4ad5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Negative-QTOF | splash10-0006-9710000000-19d8d75f566fd3d1683e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Positive-QTOF | splash10-004i-0609000000-d0495c6a0a047f479053 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Positive-QTOF | splash10-052r-0901000000-fc596f30de597ae2c964 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Positive-QTOF | splash10-059i-2900000000-9e835572ff2454d7463b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 10V, Negative-QTOF | splash10-004i-2309000000-58a931db6ffee2000dff | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 20V, Negative-QTOF | splash10-0006-8901000000-4a19170ebd5e9cd07340 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N1-(2-Methoxy-4-methylbenzyl)-n2-(2-(pyridin-2-yl) ethyl)oxalamide 40V, Negative-QTOF | splash10-006x-9303000000-16610de5398159307e94 | 2021-09-24 | Wishart Lab | View Spectrum |
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