C171H230N10O11 — CID 165090298
benzyl 3-[(4-propan-2-ylbenzoyl)amino]propanoate;1-methyl-6-propan-2-yl-2,3-dihydro-1H-indene;4-methyl-3-propan-2-ylpyridine;bis(1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one);3-propan-2-ylbenzohydrazide;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-(4-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)pentan-1-one;1-(4-propan-2-ylphenyl)piperidin-3-ol;1-(4-propan-2-ylphenyl)piperidin-4-ol;1-[1-(4-propan-2-ylphenyl)piperidin-4-yl]ethanone (PubChem CID 165090298) has the molecular formula C171H230N10O11 and a molecular weight of 2601.78 g/mol. Its IUPAC name is benzyl 3-[(4-propan-2-ylbenzoyl)amino]propanoate;1-methyl-6-propan-2-yl-2,3-dihydro-1H-indene;4-methyl-3-propan-2-ylpyridine;bis(1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one);3-propan-2-ylbenzohydrazide;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-(4-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)pentan-1-one;1-(4-propan-2-ylphenyl)piperidin-3-ol;1-(4-propan-2-ylphenyl)piperidin-4-ol;1-[1-(4-propan-2-ylphenyl)piperidin-4-yl]ethanone.
| Compound Name | benzyl 3-[(4-propan-2-ylbenzoyl)amino]propanoate;1-methyl-6-propan-2-yl-2,3-dihydro-1H-indene;4-methyl-3-propan-2-ylpyridine;bis(1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one);3-propan-2-ylbenzohydrazide;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-(4-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)pentan-1-one;1-(4-propan-2-ylphenyl)piperidin-3-ol;1-(4-propan-2-ylphenyl)piperidin-4-ol;1-[1-(4-propan-2-ylphenyl)piperidin-4-yl]ethanone |
|---|---|
| PubChem CID | 165090298 |
| Molecular Formula | C171H230N10O11 |
| Molecular Weight | 2601.78 g/mol |
| Exact Mass | 2599.77 |
| IUPAC Name | benzyl 3-[(4-propan-2-ylbenzoyl)amino]propanoate;1-methyl-6-propan-2-yl-2,3-dihydro-1H-indene;4-methyl-3-propan-2-ylpyridine;bis(1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one);3-propan-2-ylbenzohydrazide;2-propan-2-yl-3,4-dihydro-1H-isoquinoline;1-(4-propan-2-ylphenyl)ethanone;1-(3-propan-2-ylphenyl)pentan-1-one;1-(4-propan-2-ylphenyl)piperidin-3-ol;1-(4-propan-2-ylphenyl)piperidin-4-ol;1-[1-(4-propan-2-ylphenyl)piperidin-4-yl]ethanone |
| SMILES | CC(=O)C1CCN(c2ccc(C(C)C)cc2)CC1.CC(=O)c1ccc(C(C)C)cc1.CC(C)N1CCc2ccccc2C1.CC(C)c1ccc(C(=O)NCCC(=O)OCc2ccccc2)cc1.CC(C)c1ccc(N2CCC(O)CC2)cc1.CC(C)c1ccc(N2CCCC(O)C2)cc1.CC(C)c1ccc2c(c1)C(C)CC2.CC(C)c1cccc(C(=O)NN)c1.CC(C)c1cncc(CCC(=O)CCc2ccccc2)c1.CC(C)c1cncc(CCC(=O)CCc2ccccc2)c1.CCCCC(=O)c1cccc(C(C)C)c1.Cc1ccncc1C(C)C |
| InChI | InChI=1S/C20H23NO3.2C19H23NO.C16H23NO.2C14H21NO.C14H20O.C13H18.C12H17N.C11H14O.C10H14N2O.C9H13N/c1-15(2)17-8-10-18(11-9-17)20(23)21-13-12-19(22)24-14-16-6-4-3-5-7-16;2*1-15(2)18-12-17(13-20-14-18)9-11-19(21)10-8-16-6-4-3-5-7-16;1-12(2)14-4-6-16(7-5-14)17-10-8-15(9-11-17)13(3)18;1-11(2)12-3-5-13(6-4-12)15-9-7-14(16)8-10-15;1-11(2)12-5-7-13(8-6-12)15-9-3-4-14(16)10-15;1-4-5-9-14(15)13-8-6-7-12(10-13)11(2)3;1-9(2)12-7-6-11-5-4-10(3)13(11)8-12;1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-8(2)10-4-6-11(7-5-10)9(3)12;1-7(2)8-4-3-5-9(6-8)10(13)12-11;1-7(2)9-6-10-5-4-8(9)3/h3-11,15H,12-14H2,1-2H3,(H,21,23);2*3-7,12-15H,8-11H2,1-2H3;4-7,12,15H,8-11H2,1-3H3;3-6,11,14,16H,7-10H2,1-2H3;5-8,11,14,16H,3-4,9-10H2,1-2H3;6-8,10-11H,4-5,9H2,1-3H3;6-10H,4-5H2,1-3H3;3-6,10H,7-9H2,1-2H3;4-8H,1-3H3;3-7H,11H2,1-2H3,(H,12,13);4-7H,1-3H3 |
| InChIKey | WOTBUQIIRPFYAR-UHFFFAOYSA-N |
| XLogP | 38.95 |
| TPSA | 287.96 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 192 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2601.78 |
| LogP ≤ 5 | 38.95 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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