2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid

C16H22N2O3 — CID 106162414

IUPAC2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1CCCC(C)CO
InChIInChI=1S/C16H22N2O3/c1-3-14-17-13-8-4-7-12(16(20)21)15(13)18(14)9-5-6-11(2)10-19/h4,7-8,11,19H,3,5-6,9-10H2,1-2H3,(H,20,21)
InChIKeyOHAIVNPPSVGCKV-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.71
Rot. Bonds7

About 2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid

2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid (PubChem CID 106162414) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
PubChem CID106162414
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1CCCC(C)CO
InChIInChI=1S/C16H22N2O3/c1-3-14-17-13-8-4-7-12(16(20)21)15(13)18(14)9-5-6-11(2)10-19/h4,7-8,11,19H,3,5-6,9-10H2,1-2H3,(H,20,21)
InChIKeyOHAIVNPPSVGCKV-UHFFFAOYSA-N
XLogP2.71
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid
CID 106842855
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
2-ethyl-3-(5-hydroxypentan-2-yl)benzimidazole-4-carboxylic acid
CID 115933618
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106279149
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933365
2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115933504
2-ethyl-3-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzimidazole-4-carboxylic acid
CID 107866416
2-ethyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897308
2-ethyl-1-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115543775

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid (CID 106162414) is 2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid is CCc1nc2cccc(C(=O)O)c2n1CCCC(C)CO.
What is the InChIKey of 2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid?
The InChIKey is OHAIVNPPSVGCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-14-17-13-8-4-7-12(16(20)21)15(13)18(14)9-5-6-11(2)10-19/h4,7-8,11,19H,3,5-6,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid?
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 106162414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).