2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid

C15H20N2O3 — CID 115933172

IUPAC2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1CCCCOC
InChIInChI=1S/C15H20N2O3/c1-3-13-16-12-8-6-7-11(15(18)19)14(12)17(13)9-4-5-10-20-2/h6-8H,3-5,9-10H2,1-2H3,(H,18,19)
InChIKeyZCFZBIFRWGCYJQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.72
Rot. Bonds7

About 2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid

2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid (PubChem CID 115933172) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
PubChem CID115933172
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1CCCCOC
InChIInChI=1S/C15H20N2O3/c1-3-13-16-12-8-6-7-11(15(18)19)14(12)17(13)9-4-5-10-20-2/h6-8H,3-5,9-10H2,1-2H3,(H,18,19)
InChIKeyZCFZBIFRWGCYJQ-UHFFFAOYSA-N
XLogP2.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid
CID 106842855
2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933365
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106279149
2-ethyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897308
2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933454
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377
2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
CID 115932801
2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933362
3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115932648

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid (CID 115933172) is 2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid is CCc1nc2cccc(C(=O)O)c2n1CCCCOC.
What is the InChIKey of 2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid?
The InChIKey is ZCFZBIFRWGCYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-13-16-12-8-6-7-11(15(18)19)14(12)17(13)9-4-5-10-20-2/h6-8H,3-5,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid?
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).