C121H158BrN21O11 — CID 159984198
3-(2-amino-4-methylphenyl)propan-1-ol;2-amino-1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)-2H-benzimidazole-5-carboxylic acid;8-(bromomethyl)quinoline;butane;ethane;ethyl 2-amino-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxylate;[2-imino-1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)benzimidazol-5-yl]methanol;methanimine;1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)-2H-benzimidazole-5-carbaldehyde (PubChem CID 159984198) has the molecular formula C121H158BrN21O11 and a molecular weight of 2162.63 g/mol. Its IUPAC name is 3-(2-amino-4-methylphenyl)propan-1-ol;2-amino-1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)-2H-benzimidazole-5-carboxylic acid;8-(bromomethyl)quinoline;butane;ethane;ethyl 2-amino-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxylate;[2-imino-1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)benzimidazol-5-yl]methanol;methanimine;1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)-2H-benzimidazole-5-carbaldehyde.
| Compound Name | 3-(2-amino-4-methylphenyl)propan-1-ol;2-amino-1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)-2H-benzimidazole-5-carboxylic acid;8-(bromomethyl)quinoline;butane;ethane;ethyl 2-amino-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxylate;[2-imino-1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)benzimidazol-5-yl]methanol;methanimine;1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)-2H-benzimidazole-5-carbaldehyde |
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| PubChem CID | 159984198 |
| Molecular Formula | C121H158BrN21O11 |
| Molecular Weight | 2162.63 g/mol |
| Exact Mass | 2160.16 |
| IUPAC Name | 3-(2-amino-4-methylphenyl)propan-1-ol;2-amino-1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)-2H-benzimidazole-5-carboxylic acid;8-(bromomethyl)quinoline;butane;ethane;ethyl 2-amino-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carboxylate;[2-imino-1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)benzimidazol-5-yl]methanol;methanimine;1-(3-morpholin-4-ylpropyl)-3-(quinolin-8-ylmethyl)-2H-benzimidazole-5-carbaldehyde |
| SMILES | BrCc1cccc2cccnc12.CC.CC.CCCC.CCOC(=O)c1ccc2c(c1)nc(N)n2CCCN1CCOCC1.Cc1ccc(CCCO)c(N)c1.NC1N(CCCN2CCOCC2)c2ccc(C(=O)O)cc2N1Cc1cccc2cccnc12.O=Cc1ccc2c(c1)N(Cc1cccc3cccnc13)CN2CCCN1CCOCC1.[H]/N=c1\n(CCCN2CCOCC2)c2ccc(CO)cc2n1Cc1cccc2cccnc12.[H]N=C |
| InChI | InChI=1S/C25H29N5O3.C25H29N5O2.C25H28N4O2.C17H24N4O3.C10H8BrN.C10H15NO.C4H10.2C2H6.CH3N/c26-25-29(11-3-10-28-12-14-33-15-13-28)21-8-7-19(24(31)32)16-22(21)30(25)17-20-5-1-4-18-6-2-9-27-23(18)20;26-25-29(11-3-10-28-12-14-32-15-13-28)22-8-7-19(18-31)16-23(22)30(25)17-21-5-1-4-20-6-2-9-27-24(20)21;30-18-20-7-8-23-24(16-20)29(17-22-5-1-4-21-6-2-9-26-25(21)22)19-28(23)11-3-10-27-12-14-31-15-13-27;1-2-24-16(22)13-4-5-15-14(12-13)19-17(18)21(15)7-3-6-20-8-10-23-11-9-20;11-7-9-4-1-3-8-5-2-6-12-10(8)9;1-8-4-5-9(3-2-6-12)10(11)7-8;1-3-4-2;3*1-2/h1-2,4-9,16,25H,3,10-15,17,26H2,(H,31,32);1-2,4-9,16,26,31H,3,10-15,17-18H2;1-2,4-9,16,18H,3,10-15,17,19H2;4-5,12H,2-3,6-11H2,1H3,(H2,18,19);1-6H,7H2;4-5,7,12H,2-3,6,11H2,1H3;3-4H2,1-2H3;2*1-2H3;2H,1H2/b;26-25+;;;;;;;; |
| InChIKey | OGCXHMYTXHZSQZ-HLFDABKGSA-N |
| XLogP | 19.29 |
| TPSA | 388.97 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 154 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2162.63 |
| LogP ≤ 5 | 19.29 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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