3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

C17H24N2O2 — CID 104829416

IUPAC3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2cccc(C(=O)O)c2n1C(C)C(C)(C)C
InChIInChI=1S/C17H24N2O2/c1-10(2)15-18-13-9-7-8-12(16(20)21)14(13)19(15)11(3)17(4,5)6/h7-11H,1-6H3,(H,20,21)
InChIKeyWMZQXCGNWYEBFF-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.47
Rot. Bonds3

About 3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid

3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 104829416) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID104829416
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2cccc(C(=O)O)c2n1C(C)C(C)(C)C
InChIInChI=1S/C17H24N2O2/c1-10(2)15-18-13-9-7-8-12(16(20)21)14(13)19(15)11(3)17(4,5)6/h7-11H,1-6H3,(H,20,21)
InChIKeyWMZQXCGNWYEBFF-UHFFFAOYSA-N
XLogP4.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932624
3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933177
3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933491
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
CID 112577197
3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115932914
3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933201
3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933734
3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932824
3-(1-amino-3-methyl-1-oxobutan-2-yl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106346772
2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115933504
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 104829416) is 3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is CC(C)c1nc2cccc(C(=O)O)c2n1C(C)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is WMZQXCGNWYEBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-10(2)15-18-13-9-7-8-12(16(20)21)14(13)19(15)11(3)17(4,5)6/h7-11H,1-6H3,(H,20,21).
What are the key properties of 3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid?
3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 104829416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).