2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid

C30H33N3O3 — CID 67573448

IUPAC2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCC(=O)Nc1ccc2nc(CCCC)n(-c3ccc(-c4ccccc4C(=O)O)c(C)c3)c2c1
InChIInChI=1S/C30H33N3O3/c1-4-6-12-28-32-26-17-14-21(31-29(34)13-7-5-2)19-27(26)33(28)22-15-16-23(20(3)18-22)24-10-8-9-11-25(24)30(35)36/h8-11,14-19H,4-7,12-13H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyKLGDFMIWHDNFLX-UHFFFAOYSA-N
MW483.61 g/mol
LogP7.17
Rot. Bonds10

About 2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid

2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid (PubChem CID 67573448) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
PubChem CID67573448
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCC(=O)Nc1ccc2nc(CCCC)n(-c3ccc(-c4ccccc4C(=O)O)c(C)c3)c2c1
InChIInChI=1S/C30H33N3O3/c1-4-6-12-28-32-26-17-14-21(31-29(34)13-7-5-2)19-27(26)33(28)22-15-16-23(20(3)18-22)24-10-8-9-11-25(24)30(35)36/h8-11,14-19H,4-7,12-13H2,1-3H3,(H,31,34)(H,35,36)
InChIKeyKLGDFMIWHDNFLX-UHFFFAOYSA-N
XLogP7.17
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572433
2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572604
2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572437
2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
CID 67572795
2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573364
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573539
2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572587
5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 67864890
2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid
CID 67722493
2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67573422
2-[4-(2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl)phenyl]benzoic acid
CID 151403557

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The IUPAC name of 2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid (CID 67573448) is 2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid is CCCCC(=O)Nc1ccc2nc(CCCC)n(-c3ccc(-c4ccccc4C(=O)O)c(C)c3)c2c1.
What is the InChIKey of 2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The InChIKey is KLGDFMIWHDNFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-4-6-12-28-32-26-17-14-21(31-29(34)13-7-5-2)19-27(26)33(28)22-15-16-23(20(3)18-22)24-10-8-9-11-25(24)30(35)36/h8-11,14-19H,4-7,12-13H2,1-3H3,(H,31,34)(H,35,36).
What are the key properties of 2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid has a molecular weight of 483.61 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 67573448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).