2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate

C120H138F3N17O10 — CID 161298339

IUPAC2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCCCCc1nc2cccc(-c3nc4cc(C(=O)O)ccc4n3CC(C)C)c2n1CCCC.CCCCn1c(CCC)nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCc3ccccc3)c21.COCCCn1c(-c2cccc3nc(C(F)(F)F)n(CC(C)C)c23)nc2cc(C(=O)OC)ccc21.COCCCn1c(-c2cccc3nc(NCCc4ccccc4)n(CCC4=CCCCC4)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C36H41N5O3.C32H36N4O2.C27H34N4O2.C25H27F3N4O3/c1-43-24-10-22-40-32-18-17-28(35(42)44-2)25-31(32)38-34(40)29-15-9-16-30-33(29)41(23-20-27-13-7-4-8-14-27)36(39-30)37-21-19-26-11-5-3-6-12-26;1-4-6-20-36-29(12-5-2)33-26-17-10-16-25(30(26)36)31-34-27-22-24(32(37)38-3)18-19-28(27)35(31)21-11-15-23-13-8-7-9-14-23;1-5-7-12-24-28-21-11-9-10-20(25(21)30(24)15-8-6-2)26-29-22-16-19(27(32)33)13-14-23(22)31(26)17-18(3)4;1-15(2)14-32-21-17(7-5-8-18(21)30-24(32)25(26,27)28)22-29-19-13-16(23(33)35-4)9-10-20(19)31(22)11-6-12-34-3/h3,5-6,9,11-13,15-18,25H,4,7-8,10,14,19-24H2,1-2H3,(H,37,39);7-10,13-14,16-19,22H,4-6,11-12,15,20-21H2,1-3H3;9-11,13-14,16,18H,5-8,12,15,17H2,1-4H3,(H,32,33);5,7-10,13,15H,6,11-12,14H2,1-4H3
InChIKeyVHGRHGMEPLWJEK-UHFFFAOYSA-N
MW2035.53 g/mol
LogP26.75
Rot. Bonds42

About 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate

2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (PubChem CID 161298339) has the molecular formula C120H138F3N17O10 and a molecular weight of 2035.53 g/mol. Its IUPAC name is 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
PubChem CID161298339
Molecular FormulaC120H138F3N17O10
Molecular Weight2035.53 g/mol
Exact Mass2034.08
IUPAC Name2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
SMILESCCCCc1nc2cccc(-c3nc4cc(C(=O)O)ccc4n3CC(C)C)c2n1CCCC.CCCCn1c(CCC)nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCc3ccccc3)c21.COCCCn1c(-c2cccc3nc(C(F)(F)F)n(CC(C)C)c23)nc2cc(C(=O)OC)ccc21.COCCCn1c(-c2cccc3nc(NCCc4ccccc4)n(CCC4=CCCCC4)c23)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C36H41N5O3.C32H36N4O2.C27H34N4O2.C25H27F3N4O3/c1-43-24-10-22-40-32-18-17-28(35(42)44-2)25-31(32)38-34(40)29-15-9-16-30-33(29)41(23-20-27-13-7-4-8-14-27)36(39-30)37-21-19-26-11-5-3-6-12-26;1-4-6-20-36-29(12-5-2)33-26-17-10-16-25(30(26)36)31-34-27-22-24(32(37)38-3)18-19-28(27)35(31)21-11-15-23-13-8-7-9-14-23;1-5-7-12-24-28-21-11-9-10-20(25(21)30(24)15-8-6-2)26-29-22-16-19(27(32)33)13-14-23(22)31(26)17-18(3)4;1-15(2)14-32-21-17(7-5-8-18(21)30-24(32)25(26,27)28)22-29-19-13-16(23(33)35-4)9-10-20(19)31(22)11-6-12-34-3/h3,5-6,9,11-13,15-18,25H,4,7-8,10,14,19-24H2,1-2H3,(H,37,39);7-10,13-14,16-19,22H,4-6,11-12,15,20-21H2,1-3H3;9-11,13-14,16,18H,5-8,12,15,17H2,1-4H3,(H,32,33);5,7-10,13,15H,6,11-12,14H2,1-4H3
InChIKeyVHGRHGMEPLWJEK-UHFFFAOYSA-N
XLogP26.75
TPSA289.25 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds42
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002035.53
LogP ≤ 526.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-(4-Amino-phenyl)-1-{3-[2-(4-fluoro-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745863
2-(4-Amino-phenyl)-1-{3-[2-(4-methoxy-phenyl)-5-trifluoromethyl-benzoimidazol-1-yl]-propyl}-1H-benzoimidazole-5-carboxylic acid
CID 16745856
Ethyl 1-phenyl-2-[4-(trifluoromethyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 139083809
methyl 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]ethyl]-1-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxylate
CID 21023506
1-Cyclohexyl-2-[4-[[3-[[4-(trifluoromethyl)phenyl]methylamino]anilino]methyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515583
Methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217207
2-[3-Pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
CID 58217252
Methyl 2-[3-pentyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate
CID 58217268
Methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate
CID 58217304
Methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-fluorophenyl)-3-(2-methoxyethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217318
2-[3-Hexyl-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylic acid
CID 58217337
Methyl 1-butyl-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 58217405

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The IUPAC name of 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate (CID 161298339) is 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate.
What is the SMILES notation for 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The canonical SMILES for 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate is CCCCc1nc2cccc(-c3nc4cc(C(=O)O)ccc4n3CC(C)C)c2n1CCCC.CCCCn1c(CCC)nc2cccc(-c3nc4cc(C(=O)OC)ccc4n3CCCc3ccccc3)c21.COCCCn1c(-c2cccc3nc(C(F)(F)F)n(CC(C)C)c23)nc2cc(C(=O)OC)ccc21.COCCCn1c(-c2cccc3nc(NCCc4ccccc4)n(CCC4=CCCCC4)c23)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
The InChIKey is VHGRHGMEPLWJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O3.C32H36N4O2.C27H34N4O2.C25H27F3N4O3/c1-43-24-10-22-40-32-18-17-28(35(42)44-2)25-31(32)38-34(40)29-15-9-16-30-33(29)41(23-20-27-13-7-4-8-14-27)36(39-30)37-21-19-26-11-5-3-6-12-26;1-4-6-20-36-29(12-5-2)33-26-17-10-16-25(30(26)36)31-34-27-22-24(32(37)38-3)18-19-28(27)35(31)21-11-15-23-13-8-7-9-14-23;1-5-7-12-24-28-21-11-9-10-20(25(21)30(24)15-8-6-2)26-29-22-16-19(27(32)33)13-14-23(22)31(26)17-18(3)4;1-15(2)14-32-21-17(7-5-8-18(21)30-24(32)25(26,27)28)22-29-19-13-16(23(33)35-4)9-10-20(19)31(22)11-6-12-34-3/h3,5-6,9,11-13,15-18,25H,4,7-8,10,14,19-24H2,1-2H3,(H,37,39);7-10,13-14,16-19,22H,4-6,11-12,15,20-21H2,1-3H3;9-11,13-14,16,18H,5-8,12,15,17H2,1-4H3,(H,32,33);5,7-10,13,15H,6,11-12,14H2,1-4H3.
What are the key properties of 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate?
2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate has a molecular weight of 2035.53 g/mol, XLogP of 26.75, 42 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dibutylbenzimidazol-4-yl)-1-(2-methylpropyl)benzimidazole-5-carboxylic acid;methyl 2-(3-butyl-2-propylbenzimidazol-4-yl)-1-(3-phenylpropyl)benzimidazole-5-carboxylate;methyl 2-[3-[2-(cyclohexen-1-yl)ethyl]-2-(2-phenylethylamino)benzimidazol-4-yl]-1-(3-methoxypropyl)benzimidazole-5-carboxylate;methyl 1-(3-methoxypropyl)-2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate is sourced from PubChem (CID 161298339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).