3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid

C15H18N2O4 — CID 82774585

IUPAC3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCOC(=O)C(C(C)C)n1c(C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H18N2O4/c1-8(2)13(15(20)21-4)17-9(3)16-11-6-5-10(14(18)19)7-12(11)17/h5-8,13H,1-4H3,(H,18,19)
InChIKeyZHASJSMLOBRQMA-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.41
Rot. Bonds4

About 3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid

3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 82774585) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid
PubChem CID82774585
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid
SMILESCOC(=O)C(C(C)C)n1c(C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H18N2O4/c1-8(2)13(15(20)21-4)17-9(3)16-11-6-5-10(14(18)19)7-12(11)17/h5-8,13H,1-4H3,(H,18,19)
InChIKeyZHASJSMLOBRQMA-UHFFFAOYSA-N
XLogP2.41
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(2-methylpentan-3-yl)benzimidazole-5-carboxylic acid
CID 82790543
3-(1-methoxy-1-oxopropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82773480
2-methyl-3-(1-pyridin-2-ylethyl)benzimidazole-5-carboxylic acid
CID 82770584
3-[benzamido(phenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 18680858
3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid
CID 103112857
methyl 2-[6-bromo-2-(1-chloroethyl)benzimidazol-1-yl]-3-methylbutanoate
CID 65346234
2-ethyl-3-(1-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 82773871
2-methyl-3-(1-thiophen-2-ylpropyl)benzimidazole-5-carboxylic acid
CID 82773786
2-methyl-3-pentylbenzimidazole-5-carboxylic acid
CID 82791290
2-amino-3-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 84796053
3-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
CID 82791370
3-(2,4-dimethylphenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 82770415

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid (CID 82774585) is 3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid is COC(=O)C(C(C)C)n1c(C)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is ZHASJSMLOBRQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-8(2)13(15(20)21-4)17-9(3)16-11-6-5-10(14(18)19)7-12(11)17/h5-8,13H,1-4H3,(H,18,19).
What are the key properties of 3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid?
3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 82774585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).