2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid

C34H39N3O3 — CID 67722671

IUPAC2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2ccc(N(CC3CCCCC3)C(C)=O)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C34H39N3O3/c1-4-5-18-33-35-30-20-19-26(36(24(3)38)22-25-12-7-6-8-13-25)21-32(30)37(33)31-17-11-16-27(23(31)2)28-14-9-10-15-29(28)34(39)40/h9-11,14-17,19-21,25H,4-8,12-13,18,22H2,1-3H3,(H,39,40)
InChIKeyAREADZOVZJYVKW-UHFFFAOYSA-N
MW537.70 g/mol
LogP7.97
Rot. Bonds9

About 2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid

2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid (PubChem CID 67722671) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
PubChem CID67722671
Molecular FormulaC34H39N3O3
Molecular Weight537.70 g/mol
Exact Mass537.30
IUPAC Name2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2ccc(N(CC3CCCCC3)C(C)=O)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C
InChIInChI=1S/C34H39N3O3/c1-4-5-18-33-35-30-20-19-26(36(24(3)38)22-25-12-7-6-8-13-25)21-32(30)37(33)31-17-11-16-27(23(31)2)28-14-9-10-15-29(28)34(39)40/h9-11,14-17,19-21,25H,4-8,12-13,18,22H2,1-3H3,(H,39,40)
InChIKeyAREADZOVZJYVKW-UHFFFAOYSA-N
XLogP7.97
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid
CID 67722493
2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572437
2-[4-[[2-butyl-6-[3-cyclohexylpropyl(methylcarbamoyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54502111
1-[2-butyl-1-[2-methyl-3-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]benzimidazol-5-yl]-3-cyclohexyl-1-pentylurea
CID 67722142
2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572433
2-butyl-6-(1-methylbenzimidazol-2-yl)-1-[2-methyl-3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]benzimidazole
CID 67722836
2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573364
2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573448
2-[4-[[2-butyl-6-[methylcarbamoyl(pentyl)amino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104358
2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572604
2-[4-[[2-butyl-6-[methyl-(4-methylphenyl)sulfonylamino]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15661929
2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The IUPAC name of 2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid (CID 67722671) is 2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid is CCCCc1nc2ccc(N(CC3CCCCC3)C(C)=O)cc2n1-c1cccc(-c2ccccc2C(=O)O)c1C.
What is the InChIKey of 2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The InChIKey is AREADZOVZJYVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-4-5-18-33-35-30-20-19-26(36(24(3)38)22-25-12-7-6-8-13-25)21-32(30)37(33)31-17-11-16-27(23(31)2)28-14-9-10-15-29(28)34(39)40/h9-11,14-17,19-21,25H,4-8,12-13,18,22H2,1-3H3,(H,39,40).
What are the key properties of 2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid?
2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid has a molecular weight of 537.70 g/mol, XLogP of 7.97, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[acetyl(cyclohexylmethyl)amino]-2-butylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 67722671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).