2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C27H27N3O3 — CID 71572066

IUPAC2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCNC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H27N3O3/c1-18(2)13-14-28-26(31)21-11-12-25-24(15-21)29-17-30(25)16-19-7-9-20(10-8-19)22-5-3-4-6-23(22)27(32)33/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyOYPHFMPHDDEHJT-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.23
Rot. Bonds8

About 2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71572066) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71572066
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)CCNC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C27H27N3O3/c1-18(2)13-14-28-26(31)21-11-12-25-24(15-21)29-17-30(25)16-19-7-9-20(10-8-19)22-5-3-4-6-23(22)27(32)33/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyOYPHFMPHDDEHJT-UHFFFAOYSA-N
XLogP5.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 174231899
2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71572170
2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71573438
bis(carbon dioxide);N-[(2S)-5-methylhexan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide;N-[(2S)-4-methylpentan-2-yl]-1-[(4-phenylphenyl)methyl]benzimidazole-5-carboxamide
CID 162083136
tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 118072732
N-butyl-1-[(4-chlorophenyl)methyl]benzimidazole-5-carboxamide
CID 71711224
1-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 74930386
1-[(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)ethyl]benzimidazole-5-carboxamide
CID 74930486
methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 159585752
1-[(4-methylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 90380118
methyl 2-[5-[[5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]benzimidazol-1-yl]methyl]-2-pyridinyl]benzoate
CID 71572287
1-benzyl-2,3-dimethyl-N-(3-methylbutyl)indole-5-carboxamide
CID 20940136

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 71572066) is 2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CC(C)CCNC(=O)c1ccc2c(c1)ncn2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is OYPHFMPHDDEHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-18(2)13-14-28-26(31)21-11-12-25-24(15-21)29-17-30(25)16-19-7-9-20(10-8-19)22-5-3-4-6-23(22)27(32)33/h3-12,15,17-18H,13-14,16H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 441.53 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71572066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).