3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid

C16H22N2O2 — CID 102907252

IUPAC3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
SMILESCC(C)C(Cn1cnc2ccc(C(=O)O)cc21)C(C)C
InChIInChI=1S/C16H22N2O2/c1-10(2)13(11(3)4)8-18-9-17-14-6-5-12(16(19)20)7-15(14)18/h5-7,9-11,13H,8H2,1-4H3,(H,19,20)
InChIKeyUCTXLYUTKWOJGY-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.66
Rot. Bonds5

About 3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid

3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid (PubChem CID 102907252) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
PubChem CID102907252
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
SMILESCC(C)C(Cn1cnc2ccc(C(=O)O)cc21)C(C)C
InChIInChI=1S/C16H22N2O2/c1-10(2)13(11(3)4)8-18-9-17-14-6-5-12(16(19)20)7-15(14)18/h5-7,9-11,13H,8H2,1-4H3,(H,19,20)
InChIKeyUCTXLYUTKWOJGY-UHFFFAOYSA-N
XLogP3.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxy-2-methylbutyl)benzimidazole-5-carboxylic acid
CID 82791170
3-(5-methylhexyl)benzimidazole-5-carboxylic acid
CID 82790413
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid
CID 113494199
3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480
3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid
CID 82770270
3-(2-ethylhexyl)benzimidazole-5-carboxylic acid
CID 107817484
3-(2-methyl-2-methylsulfonylpropyl)benzimidazole-5-carboxylic acid
CID 82791415
3-(1-hydroxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 82790795
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid (CID 102907252) is 3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid is CC(C)C(Cn1cnc2ccc(C(=O)O)cc21)C(C)C.
What is the InChIKey of 3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid?
The InChIKey is UCTXLYUTKWOJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-10(2)13(11(3)4)8-18-9-17-14-6-5-12(16(19)20)7-15(14)18/h5-7,9-11,13H,8H2,1-4H3,(H,19,20).
What are the key properties of 3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid?
3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid has a molecular weight of 274.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 102907252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).