C111H129N15O18 — CID 157299184
acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-morpholin-4-ylpropanamide;deuteriomethane;ethane;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazol-5-ol;2-morpholin-4-ylpropanoic acid;2-nitro-4-phenylmethoxynaphthalen-1-amine;4-[1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethyl]morpholine (PubChem CID 157299184) has the molecular formula C111H129N15O18 and a molecular weight of 1962.35 g/mol. Its IUPAC name is acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-morpholin-4-ylpropanamide;deuteriomethane;ethane;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazol-5-ol;2-morpholin-4-ylpropanoic acid;2-nitro-4-phenylmethoxynaphthalen-1-amine;4-[1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethyl]morpholine.
| Compound Name | acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-morpholin-4-ylpropanamide;deuteriomethane;ethane;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazol-5-ol;2-morpholin-4-ylpropanoic acid;2-nitro-4-phenylmethoxynaphthalen-1-amine;4-[1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethyl]morpholine |
|---|---|
| PubChem CID | 157299184 |
| Molecular Formula | C111H129N15O18 |
| Molecular Weight | 1962.35 g/mol |
| Exact Mass | 1960.97 |
| IUPAC Name | acetic acid;N-(2-amino-4-phenylmethoxynaphthalen-1-yl)-2-morpholin-4-ylpropanamide;deuteriomethane;ethane;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazole-4,5-dione;2-(1-morpholin-4-ylethyl)-3H-benzo[e]benzimidazol-5-ol;2-morpholin-4-ylpropanoic acid;2-nitro-4-phenylmethoxynaphthalen-1-amine;4-[1-(5-phenylmethoxy-3H-benzo[e]benzimidazol-2-yl)ethyl]morpholine |
| SMILES | CC.CC(=O)O.CC(C(=O)Nc1c(N)cc(OCc2ccccc2)c2ccccc12)N1CCOCC1.CC(C(=O)O)N1CCOCC1.CC(c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2)N1CCOCC1.CC(c1nc2c(cc(O)c3ccccc32)[nH]1)N1CCOCC1.CC(c1nc2c(cc(OCc3ccccc3)c3ccccc32)[nH]1)N1CCOCC1.Nc1c([N+](=O)[O-])cc(OCc2ccccc2)c2ccccc12.[2H]C |
| InChI | InChI=1S/C24H27N3O3.C24H25N3O2.C17H17N3O3.C17H19N3O2.C17H14N2O3.C7H13NO3.C2H4O2.C2H6.CH4/c1-17(27-11-13-29-14-12-27)24(28)26-23-20-10-6-5-9-19(20)22(15-21(23)25)30-16-18-7-3-2-4-8-18;1-17(27-11-13-28-14-12-27)24-25-21-15-22(29-16-18-7-3-2-4-8-18)19-9-5-6-10-20(19)23(21)26-24;1-10(20-6-8-23-9-7-20)17-18-13-11-4-2-3-5-12(11)15(21)16(22)14(13)19-17;1-11(20-6-8-22-9-7-20)17-18-14-10-15(21)12-4-2-3-5-13(12)16(14)19-17;18-17-14-9-5-4-8-13(14)16(10-15(17)19(20)21)22-11-12-6-2-1-3-7-12;1-6(7(9)10)8-2-4-11-5-3-8;1-2(3)4;1-2;/h2-10,15,17H,11-14,16,25H2,1H3,(H,26,28);2-10,15,17H,11-14,16H2,1H3,(H,25,26);2-5,10H,6-9H2,1H3,(H,18,19);2-5,10-11,21H,6-9H2,1H3,(H,18,19);1-10H,11,18H2;6H,2-5H2,1H3,(H,9,10);1H3,(H,3,4);1-2H3;1H4/i;;;;;;;;1D |
| InChIKey | BUIMHESHRMWBTL-HDXUJGPXSA-N |
| XLogP | 18.47 |
| TPSA | 429.33 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 144 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1962.35 |
| LogP ≤ 5 | 18.47 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'} |
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