2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid

C14H16N2O4 — CID 82790769

IUPAC2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1CCC(=O)OC
InChIInChI=1S/C14H16N2O4/c1-3-12-15-10-5-4-9(14(18)19)8-11(10)16(12)7-6-13(17)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyXNMLXSRCZTUFRI-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.86
Rot. Bonds5

About 2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid

2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid (PubChem CID 82790769) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
PubChem CID82790769
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid
SMILESCCc1nc2ccc(C(=O)O)cc2n1CCC(=O)OC
InChIInChI=1S/C14H16N2O4/c1-3-12-15-10-5-4-9(14(18)19)8-11(10)16(12)7-6-13(17)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyXNMLXSRCZTUFRI-UHFFFAOYSA-N
XLogP1.86
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-3-[2-(2-hydroxyethoxy)ethyl]benzimidazole-5-carboxylic acid
CID 82791085
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
2-ethyl-3-methylbenzimidazole-5-carboxylic acid
CID 53409133
2-ethyl-3-[2-(ethylamino)-2-oxoethyl]benzimidazole-5-carboxylic acid
CID 82790766
2-ethyl-3-(2,3,3-trimethylbutyl)benzimidazole-5-carboxylic acid
CID 83142351
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106279134
2-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole-5-carboxylic acid
CID 82774613
2-ethyl-3-(1-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylic acid
CID 82773871
3-[2-(cyclopropylamino)-2-oxoethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 82770860
2-ethyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82773669
2-ethyl-3-[(1-methylcyclopentyl)methyl]benzimidazole-5-carboxylic acid
CID 82774230
3-(cyclohexylmethyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 82770294

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid (CID 82790769) is 2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid is CCc1nc2ccc(C(=O)O)cc2n1CCC(=O)OC.
What is the InChIKey of 2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid?
The InChIKey is XNMLXSRCZTUFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-12-15-10-5-4-9(14(18)19)8-11(10)16(12)7-6-13(17)20-2/h4-5,8H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid?
2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(3-methoxy-3-oxopropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).