2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid

C15H20N2O4 — CID 107866416

IUPAC2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1C(CC)(CO)CO
InChIInChI=1S/C15H20N2O4/c1-3-12-16-11-7-5-6-10(14(20)21)13(11)17(12)15(4-2,8-18)9-19/h5-7,18-19H,3-4,8-9H2,1-2H3,(H,20,21)
InChIKeyAFIWETAALDSXLZ-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.39
Rot. Bonds6

About 2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid

2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid (PubChem CID 107866416) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid
PubChem CID107866416
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1C(CC)(CO)CO
InChIInChI=1S/C15H20N2O4/c1-3-12-16-11-7-5-6-10(14(20)21)13(11)17(12)15(4-2,8-18)9-19/h5-7,18-19H,3-4,8-9H2,1-2H3,(H,20,21)
InChIKeyAFIWETAALDSXLZ-UHFFFAOYSA-N
XLogP1.39
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methylbutan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
CID 115932628
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115932648
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106279149
3-(2-methylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932624
2-ethyl-3-(5-hydroxypentan-2-yl)benzimidazole-4-carboxylic acid
CID 115933618
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
2-ethyl-3-(4-hydroxycyclohexyl)benzimidazole-4-carboxylic acid
CID 104966802
3-(1-amino-3-methyl-1-oxobutan-2-yl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106346772
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
2-ethyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897308

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid (CID 107866416) is 2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid is CCc1nc2cccc(C(=O)O)c2n1C(CC)(CO)CO.
What is the InChIKey of 2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid?
The InChIKey is AFIWETAALDSXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-12-16-11-7-5-6-10(14(20)21)13(11)17(12)15(4-2,8-18)9-19/h5-7,18-19H,3-4,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid?
2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 107866416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).