3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid

C14H18N2O2 — CID 84632338

IUPAC3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCC(C)(C)c1cccc2[nH]c(CCC(=O)O)nc12
InChIInChI=1S/C14H18N2O2/c1-14(2,3)9-5-4-6-10-13(9)16-11(15-10)7-8-12(17)18/h4-6H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYLUKSBRCQHYSKR-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.88
Rot. Bonds3

About 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid

3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 84632338) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid
PubChem CID84632338
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCC(C)(C)c1cccc2[nH]c(CCC(=O)O)nc12
InChIInChI=1S/C14H18N2O2/c1-14(2,3)9-5-4-6-10-13(9)16-11(15-10)7-8-12(17)18/h4-6H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyYLUKSBRCQHYSKR-UHFFFAOYSA-N
XLogP2.88
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Procodazole
CID 65708
Pf-06305591
CID 71666749
1H-Benzimidazole-2-acetic acid
CID 26117
4-(1H-1,3-benzodiazol-2-yl)butanoic acid
CID 755565
N-[3-(1H-benzimidazol-2-yl)phenyl]-3-methylbutanamide
CID 4233329
2-acetyl-3-[(1H-benzimidazol-2-ylmethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 135403746
3-(1H-1,3-benzodiazol-2-yl)-2,2-dimethylpropanoic acid
CID 4994109
3-(1H-benzimidazol-2-yl)-N-(4-ethylphenyl)propanamide
CID 6621635
N-[2-[2-[(E)-2-(4-tert-butylphenyl)ethenyl]-3H-benzimidazol-5-yl]phenyl]acetamide
CID 24758812
N-hydroxy-7-(6-phenyl-1H-benzo[d]imidazol-2-yl)heptanamide
CID 44182588
(1R,2R)-1-Amino-1-(5-tert-butyl-1H-benzimidazol-2-yl)propan-2-ol
CID 86699018
(3S)-3-Amino-3-(5-tert-butyl-1H-benzimidazol-2-yl)-2,2-dimethylpropanamide
CID 86699080

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid (CID 84632338) is 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid is CC(C)(C)c1cccc2[nH]c(CCC(=O)O)nc12.
What is the InChIKey of 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is YLUKSBRCQHYSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)9-5-4-6-10-13(9)16-11(15-10)7-8-12(17)18/h4-6H,7-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid?
3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 84632338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).