3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid

C15H18N2O4 — CID 115933242

IUPAC3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
SMILESCCOC(=O)CCn1c(CC)nc2cccc(C(=O)O)c21
InChIInChI=1S/C15H18N2O4/c1-3-12-16-11-7-5-6-10(15(19)20)14(11)17(12)9-8-13(18)21-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,19,20)
InChIKeyQOYYUDSFKSUHFQ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.25
Rot. Bonds6

About 3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid

3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid (PubChem CID 115933242) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
PubChem CID115933242
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
SMILESCCOC(=O)CCn1c(CC)nc2cccc(C(=O)O)c21
InChIInChI=1S/C15H18N2O4/c1-3-12-16-11-7-5-6-10(15(19)20)14(11)17(12)9-8-13(18)21-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,19,20)
InChIKeyQOYYUDSFKSUHFQ-UHFFFAOYSA-N
XLogP2.25
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-3-(4-methoxybutyl)benzimidazole-4-carboxylic acid
CID 115933172
2-ethyl-3-(5-hydroxy-4-methylpentyl)benzimidazole-4-carboxylic acid
CID 106162414
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106279149
2-ethyl-3-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933365
2-ethyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897308
2-ethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933362
3-(4-hydroxybutyl)-2-propylbenzimidazole-4-carboxylic acid
CID 106842855
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
3-(4-bromophenyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115932648
2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933454
ethane;2-ethoxy-3-ethylbenzimidazole-4-carboxylic acid
CID 143625160
3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid
CID 115932942

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid (CID 115933242) is 3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid is CCOC(=O)CCn1c(CC)nc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid?
The InChIKey is QOYYUDSFKSUHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-12-16-11-7-5-6-10(15(19)20)14(11)17(12)9-8-13(18)21-4-2/h5-7H,3-4,8-9H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid?
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).