2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid

C32H39N3O3 — CID 67573224

IUPAC2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2c(C)ccc(OCCN(CC)CC)c2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C32H39N3O3/c1-6-9-14-29-33-30-22(4)15-18-28(38-20-19-34(7-2)8-3)31(30)35(29)24-16-17-25(23(5)21-24)26-12-10-11-13-27(26)32(36)37/h10-13,15-18,21H,6-9,14,19-20H2,1-5H3,(H,36,37)
InChIKeyULJVXQDABNHICT-UHFFFAOYSA-N
MW513.68 g/mol
LogP7.07
Rot. Bonds12

About 2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid

2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid (PubChem CID 67573224) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
PubChem CID67573224
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCCCc1nc2c(C)ccc(OCCN(CC)CC)c2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C32H39N3O3/c1-6-9-14-29-33-30-22(4)15-18-28(38-20-19-34(7-2)8-3)31(30)35(29)24-16-17-25(23(5)21-24)26-12-10-11-13-27(26)32(36)37/h10-13,15-18,21H,6-9,14,19-20H2,1-5H3,(H,36,37)
InChIKeyULJVXQDABNHICT-UHFFFAOYSA-N
XLogP7.07
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67573422
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
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-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573539
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-(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-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 15069341
2-[2-(2-butoxy-4-chlorophenyl)phenyl]benzoic acid
CID 71053481
methyl 2-butyl-3-[4-[2-[(2-ethoxy-2-oxoethyl)amino]phenyl]phenyl]-7-methylbenzimidazole-4-carboxylate
CID 67564925

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The IUPAC name of 2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid (CID 67573224) is 2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid is CCCCc1nc2c(C)ccc(OCCN(CC)CC)c2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The InChIKey is ULJVXQDABNHICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-6-9-14-29-33-30-22(4)15-18-28(38-20-19-34(7-2)8-3)31(30)35(29)24-16-17-25(23(5)21-24)26-12-10-11-13-27(26)32(36)37/h10-13,15-18,21H,6-9,14,19-20H2,1-5H3,(H,36,37).
What are the key properties of 2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid?
2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid has a molecular weight of 513.68 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-butyl-7-[2-(diethylamino)ethoxy]-4-methylbenzimidazol-1-yl]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 67573224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).