cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate

C156H169ClN16O24 — CID 160997410

About cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate

cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate (PubChem CID 160997410) has the molecular formula C156H169ClN16O24 and a molecular weight of 2687.61 g/mol. Its IUPAC name is cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate
• PubChem CID: 160997410
• Molecular Formula: C156H169ClN16O24
• Molecular Weight: 2687.61 g/mol
• Exact Mass: 2685.22
• IUPAC Name: cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.COC(=O)c1ccc(NC2CCCCC2)c(N)c1.COC(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(-c1ccc(O)cc1)n2C1CCCCC1.COC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1.NC1CCCCC1.O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1
• InChI: InChI=1S/C38H36N4O5.C28H28N2O3.C27H26N2O3.C21H22N2O3.C14H18N2O4.C14H20N2O2.C8H6ClNO4.C6H13N/c43-29-14-17-32-31(21-29)27(22-39-32)20-34(38(45)46)41-37(44)26-13-18-35-33(19-26)40-36(42(35)28-9-5-2-6-10-28)25-11-15-30(16-12-25)47-23-24-7-3-1-4-8-24;1-32-28(31)22-14-17-26-25(18-22)29-27(30(26)23-10-6-3-7-11-23)21-12-15-24(16-13-21)33-19-20-8-4-2-5-9-20;30-27(31)21-13-16-25-24(17-21)28-26(29(25)22-9-5-2-6-10-22)20-11-14-23(15-12-20)32-18-19-7-3-1-4-8-19;1-26-21(25)15-9-12-19-18(13-15)22-20(14-7-10-17(24)11-8-14)23(19)16-5-3-2-4-6-16;1-20-14(17)10-7-8-12(13(9-10)16(18)19)15-11-5-3-2-4-6-11;1-18-14(17)10-7-8-13(12(15)9-10)16-11-5-3-2-4-6-11;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;7-6-4-2-1-3-5-6/h1,3-4,7-8,11-19,21-22,28,34,39,43H,2,5-6,9-10,20,23H2,(H,41,44)(H,45,46);2,4-5,8-9,12-18,23H,3,6-7,10-11,19H2,1H3;1,3-4,7-8,11-17,22H,2,5-6,9-10,18H2,(H,30,31);7-13,16,24H,2-6H2,1H3;7-9,11,15H,2-6H2,1H3;7-9,11,16H,2-6,15H2,1H3;2-4H,1H3;6H,1-5,7H2/t34-;;;;;;;/m0......./s1
• InChIKey: TVKVRLGWRQABPW-VGOCKGDASA-N
• XLogP: 34.40
• TPSA: 552.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 34
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2687.61
LogP ≤ 5	34.40
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate?

The IUPAC name of cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate (CID 160997410) is cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate.

What is the SMILES notation for cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate?

The canonical SMILES for cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate is COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.COC(=O)c1ccc(NC2CCCCC2)c(N)c1.COC(=O)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)nc(-c1ccc(O)cc1)n2C1CCCCC1.COC(=O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1.NC1CCCCC1.O=C(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1.O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCCC1.

What is the InChIKey of cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate?

The InChIKey is TVKVRLGWRQABPW-VGOCKGDASA-N. The full InChI is InChI=1S/C38H36N4O5.C28H28N2O3.C27H26N2O3.C21H22N2O3.C14H18N2O4.C14H20N2O2.C8H6ClNO4.C6H13N/c43-29-14-17-32-31(21-29)27(22-39-32)20-34(38(45)46)41-37(44)26-13-18-35-33(19-26)40-36(42(35)28-9-5-2-6-10-28)25-11-15-30(16-12-25)47-23-24-7-3-1-4-8-24;1-32-28(31)22-14-17-26-25(18-22)29-27(30(26)23-10-6-3-7-11-23)21-12-15-24(16-13-21)33-19-20-8-4-2-5-9-20;30-27(31)21-13-16-25-24(17-21)28-26(29(25)22-9-5-2-6-10-22)20-11-14-23(15-12-20)32-18-19-7-3-1-4-8-19;1-26-21(25)15-9-12-19-18(13-15)22-20(14-7-10-17(24)11-8-14)23(19)16-5-3-2-4-6-16;1-20-14(17)10-7-8-12(13(9-10)16(18)19)15-11-5-3-2-4-6-11;1-18-14(17)10-7-8-13(12(15)9-10)16-11-5-3-2-4-6-11;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;7-6-4-2-1-3-5-6/h1,3-4,7-8,11-19,21-22,28,34,39,43H,2,5-6,9-10,20,23H2,(H,41,44)(H,45,46);2,4-5,8-9,12-18,23H,3,6-7,10-11,19H2,1H3;1,3-4,7-8,11-17,22H,2,5-6,9-10,18H2,(H,30,31);7-13,16,24H,2-6H2,1H3;7-9,11,15H,2-6H2,1H3;7-9,11,16H,2-6,15H2,1H3;2-4H,1H3;6H,1-5,7H2/t34-;;;;;;;/m0......./s1.

What are the key properties of cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate?

cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate has a molecular weight of 2687.61 g/mol, XLogP of 34.40, 34 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexanamine;(2S)-2-[[1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid;methyl 3-amino-4-(cyclohexylamino)benzoate;methyl 4-chloro-3-nitrobenzoate;methyl 4-(cyclohexylamino)-3-nitrobenzoate;methyl 1-cyclohexyl-2-(4-hydroxyphenyl)benzimidazole-5-carboxylate;methyl 1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 160997410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).