3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid

C21H24N2O2 — CID 14953101

IUPAC3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid
SMILESCc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3ccccc32)cc1
InChIInChI=1S/C21H24N2O2/c1-15-8-10-16(11-9-15)14-23-18-7-5-4-6-17(18)22-19(23)12-21(2,3)13-20(24)25/h4-11H,12-14H2,1-3H3,(H,24,25)
InChIKeyOFORMIHOOFIZNA-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.44
Rot. Bonds6

About 3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid

3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid (PubChem CID 14953101) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid
PubChem CID14953101
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid
SMILESCc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3ccccc32)cc1
InChIInChI=1S/C21H24N2O2/c1-15-8-10-16(11-9-15)14-23-18-7-5-4-6-17(18)22-19(23)12-21(2,3)13-20(24)25/h4-11H,12-14H2,1-3H3,(H,24,25)
InChIKeyOFORMIHOOFIZNA-UHFFFAOYSA-N
XLogP4.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid (CID 14953101) is 3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid is Cc1ccc(Cn2c(CC(C)(C)CC(=O)O)nc3ccccc32)cc1.
What is the InChIKey of 3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid?
The InChIKey is OFORMIHOOFIZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15-8-10-16(11-9-15)14-23-18-7-5-4-6-17(18)22-19(23)12-21(2,3)13-20(24)25/h4-11H,12-14H2,1-3H3,(H,24,25).
What are the key properties of 3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid?
3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid has a molecular weight of 336.44 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 14953101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).