C113H132N14O21 — CID 157293539
N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;ethyl 3-oxo-3-pyridin-4-ylpropanoate;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;prop-2-enyl pyridine-4-carboxylate;3-pyridin-3-ylpropan-1-ol (PubChem CID 157293539) has the molecular formula C113H132N14O21 and a molecular weight of 2022.38 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;ethyl 3-oxo-3-pyridin-4-ylpropanoate;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;prop-2-enyl pyridine-4-carboxylate;3-pyridin-3-ylpropan-1-ol.
| Compound Name | N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;ethyl 3-oxo-3-pyridin-4-ylpropanoate;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;prop-2-enyl pyridine-4-carboxylate;3-pyridin-3-ylpropan-1-ol |
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| PubChem CID | 157293539 |
| Molecular Formula | C113H132N14O21 |
| Molecular Weight | 2022.38 g/mol |
| Exact Mass | 2020.97 |
| IUPAC Name | N,N-bis(2-hydroxyethyl)pyridine-4-carboxamide;butyl pyridine-3-carboxylate;ethyl 3-oxo-3-pyridin-4-ylpropanoate;N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide;ethyl pyridine-4-carboxylate;ethyl 2-pyridin-4-ylacetate;hexyl pyridine-3-carboxylate;N-(2-hydroxyethyl)pyridine-4-carboxamide;phenyl(pyridin-3-yl)methanone;prop-2-enyl pyridine-4-carboxylate;3-pyridin-3-ylpropan-1-ol |
| SMILES | C=C(C(=O)N(CC)Cc1ccncc1)c1ccccc1.C=CCOC(=O)c1ccncc1.CCCCCCOC(=O)c1cccnc1.CCCCOC(=O)c1cccnc1.CCOC(=O)CC(=O)c1ccncc1.CCOC(=O)Cc1ccncc1.CCOC(=O)c1ccncc1.O=C(NCCO)c1ccncc1.O=C(c1ccccc1)c1cccnc1.O=C(c1ccncc1)N(CCO)CCO.OCCCc1cccnc1 |
| InChI | InChI=1S/C17H18N2O.C12H17NO2.C12H9NO.C10H14N2O3.C10H11NO3.C10H13NO2.C9H11NO2.C9H9NO2.C8H10N2O2.C8H9NO2.C8H11NO/c1-3-19(13-15-9-11-18-12-10-15)17(20)14(2)16-7-5-4-6-8-16;1-2-3-4-5-9-15-12(14)11-7-6-8-13-10-11;14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11;13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9;1-2-14-10(13)7-9(12)8-3-5-11-6-4-8;1-2-3-7-13-10(12)9-5-4-6-11-8-9;1-2-12-9(11)7-8-3-5-10-6-4-8;1-2-7-12-9(11)8-3-5-10-6-4-8;11-6-5-10-8(12)7-1-3-9-4-2-7;1-2-11-8(10)7-3-5-9-6-4-7;10-6-2-4-8-3-1-5-9-7-8/h4-12H,2-3,13H2,1H3;6-8,10H,2-5,9H2,1H3;1-9H;1-4,13-14H,5-8H2;3-6H,2,7H2,1H3;4-6,8H,2-3,7H2,1H3;3-6H,2,7H2,1H3;2-6H,1,7H2;1-4,11H,5-6H2,(H,10,12);3-6H,2H2,1H3;1,3,5,7,10H,2,4,6H2 |
| InChIKey | BBBQMDDMOHNRPR-UHFFFAOYSA-N |
| XLogP | 15.72 |
| TPSA | 484.37 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 148 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2022.38 |
| LogP ≤ 5 | 15.72 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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