2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid

C29H31N3O3 — CID 67573364

IUPAC2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2cc(N(C)C(=O)CC)ccc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C29H31N3O3/c1-5-7-12-27-30-25-18-20(31(4)28(33)6-2)14-16-26(25)32(27)21-13-15-22(19(3)17-21)23-10-8-9-11-24(23)29(34)35/h8-11,13-18H,5-7,12H2,1-4H3,(H,34,35)
InChIKeyGSDVDNWKPSFFCC-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.41
Rot. Bonds8

About 2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid

2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid (PubChem CID 67573364) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid
PubChem CID67573364
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2cc(N(C)C(=O)CC)ccc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C29H31N3O3/c1-5-7-12-27-30-25-18-20(31(4)28(33)6-2)14-16-26(25)32(27)21-13-15-22(19(3)17-21)23-10-8-9-11-24(23)29(34)35/h8-11,13-18H,5-7,12H2,1-4H3,(H,34,35)
InChIKeyGSDVDNWKPSFFCC-UHFFFAOYSA-N
XLogP6.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572604
2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572433
2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
CID 67572795
2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573448
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572437
2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573539
2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67573422
[2-[4-[[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756446
2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573224
2-[4-(2-butyl-5-methylimidazo[4,5-b]pyridin-3-yl)phenyl]benzoic acid
CID 151403557
[2-[4-[[2-butyl-6-[methyl(propanoyl)amino]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756491

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The IUPAC name of 2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid (CID 67573364) is 2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid is CCCCc1nc2cc(N(C)C(=O)CC)ccc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The InChIKey is GSDVDNWKPSFFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-5-7-12-27-30-25-18-20(31(4)28(33)6-2)14-16-26(25)32(27)21-13-15-22(19(3)17-21)23-10-8-9-11-24(23)29(34)35/h8-11,13-18H,5-7,12H2,1-4H3,(H,34,35).
What are the key properties of 2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid has a molecular weight of 469.59 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 67573364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).