2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C33H38N4O3 — CID 54566798

IUPAC2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(C)cc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H38N4O3/c1-3-4-14-30-36-31-22(2)19-26(35-33(40)34-25-10-6-5-7-11-25)20-29(31)37(30)21-23-15-17-24(18-16-23)27-12-8-9-13-28(27)32(38)39/h8-9,12-13,15-20,25H,3-7,10-11,14,21H2,1-2H3,(H,38,39)(H2,34,35,40)
InChIKeyZUJZYQSVVOZJFD-UHFFFAOYSA-N
MW538.69 g/mol
LogP7.56
Rot. Bonds9

About 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54566798) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID54566798
Molecular FormulaC33H38N4O3
Molecular Weight538.69 g/mol
Exact Mass538.29
IUPAC Name2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(C)cc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C33H38N4O3/c1-3-4-14-30-36-31-22(2)19-26(35-33(40)34-25-10-6-5-7-11-25)20-29(31)37(30)21-23-15-17-24(18-16-23)27-12-8-9-13-28(27)32(38)39/h8-9,12-13,15-20,25H,3-7,10-11,14,21H2,1-2H3,(H,38,39)(H2,34,35,40)
InChIKeyZUJZYQSVVOZJFD-UHFFFAOYSA-N
XLogP7.56
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67572242
2-[4-[[4-methyl-2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964858
1-[2-butyl-3-[(4-phenylphenyl)methyl]benzimidazol-5-yl]-3-cyclohexylurea
CID 141066782
2-[4-[[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15104377
[2-[4-[[2-butyl-4-methyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 70050699
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
5-[[6-[cyclohexylcarbamoyl(ethyl)amino]-4-methyl-2-propylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 139755182
2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54104120
2-[4-[[2-butyl-5-(butylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069336
2-[4-[[4-methyl-6-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19964534
4-[[2-butyl-6-(cyclohexylcarbamoylamino)benzimidazol-1-yl]methyl]naphthalene-1-carboxylic acid
CID 54049517
tert-butyl 2-[4-[[2-butyl-6-(oxan-2-ylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572533

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 54566798) is 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2c(C)cc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ZUJZYQSVVOZJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-3-4-14-30-36-31-22(2)19-26(35-33(40)34-25-10-6-5-7-11-25)20-29(31)37(30)21-23-15-17-24(18-16-23)27-12-8-9-13-28(27)32(38)39/h8-9,12-13,15-20,25H,3-7,10-11,14,21H2,1-2H3,(H,38,39)(H2,34,35,40).
What are the key properties of 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 538.69 g/mol, XLogP of 7.56, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-(cyclohexylcarbamoylamino)-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54566798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).