3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid

C16H22N2O2 — CID 117438712

IUPAC3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)nc(C(C)(C)C)n2C)C(=O)O
InChIInChI=1S/C16H22N2O2/c1-10(14(19)20)8-11-6-7-13-12(9-11)17-15(18(13)5)16(2,3)4/h6-7,9-10H,8H2,1-5H3,(H,19,20)
InChIKeyTXRVMRNLQVYVGT-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.13
Rot. Bonds3

About 3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid

3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid (PubChem CID 117438712) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid
PubChem CID117438712
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)nc(C(C)(C)C)n2C)C(=O)O
InChIInChI=1S/C16H22N2O2/c1-10(14(19)20)8-11-6-7-13-12(9-11)17-15(18(13)5)16(2,3)4/h6-7,9-10H,8H2,1-5H3,(H,19,20)
InChIKeyTXRVMRNLQVYVGT-UHFFFAOYSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-tert-butyl-1-methylbenzimidazol-5-yl)methyl]hydroxylamine
CID 117338837
2-tert-butyl-1-methyl-5-propan-2-ylbenzimidazole
CID 83450237
2-[2-tert-butyl-1-(3-methylbutyl)benzimidazol-5-yl]acetic acid
CID 82142178
3-(2,3-dimethylindazol-6-yl)-2-methylpropanoic acid
CID 84726656
2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid
CID 166237744
2-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)acetic acid
CID 82142022
2-methyl-3-(1,2,3-trimethylindol-6-yl)propanoic acid
CID 117365476
2-methyl-3-(1-methyl-3-oxo-2H-indazol-5-yl)propanoic acid
CID 105494198
3-(3-bromo-2H-indazol-6-yl)-2-methylpropanoic acid
CID 84730662
N-(2-tert-butyl-1-methylbenzimidazol-5-yl)-3-methoxypropanamide
CID 84591995
2-tert-butyl-1-methylbenzimidazole-5-carbonitrile
CID 65034926
(2R)-3-(3,4-dimethylphenyl)-2-methylpropanoic acid
CID 94240670

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid (CID 117438712) is 3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid is CC(Cc1ccc2c(c1)nc(C(C)(C)C)n2C)C(=O)O.
What is the InChIKey of 3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid?
The InChIKey is TXRVMRNLQVYVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10(14(19)20)8-11-6-7-13-12(9-11)17-15(18(13)5)16(2,3)4/h6-7,9-10H,8H2,1-5H3,(H,19,20).
What are the key properties of 3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid?
3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1-methylbenzimidazol-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117438712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).