2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid

C14H16N2O4 — CID 115933093

IUPAC2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1C(C)C(=O)OC
InChIInChI=1S/C14H16N2O4/c1-4-11-15-10-7-5-6-9(13(17)18)12(10)16(11)8(2)14(19)20-3/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyPOLNHKRTAVZYPM-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.03
Rot. Bonds4

About 2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid

2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid (PubChem CID 115933093) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
PubChem CID115933093
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1C(C)C(=O)OC
InChIInChI=1S/C14H16N2O4/c1-4-11-15-10-7-5-6-9(13(17)18)12(10)16(11)8(2)14(19)20-3/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyPOLNHKRTAVZYPM-UHFFFAOYSA-N
XLogP2.03
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-amino-3-methyl-1-oxobutan-2-yl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106346772
2-cyclopropyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933092
2-ethyl-3-(5-hydroxypentan-2-yl)benzimidazole-4-carboxylic acid
CID 115933618
3-(1-methoxy-1-oxopropan-2-yl)benzotriazole-4-carboxylic acid
CID 112576662
methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553192
2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
3-(1-hydroxy-3-methoxypropan-2-yl)-2-propylbenzimidazole-4-carboxylic acid
CID 106188849
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
methyl 2-(2-amino-7-methylbenzimidazol-1-yl)propanoate
CID 115552359
3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115932648
2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
CID 112577197

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid (CID 115933093) is 2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid is CCc1nc2cccc(C(=O)O)c2n1C(C)C(=O)OC.
What is the InChIKey of 2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid?
The InChIKey is POLNHKRTAVZYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-4-11-15-10-7-5-6-9(13(17)18)12(10)16(11)8(2)14(19)20-3/h5-8H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid?
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).