3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid

C15H19N3O3 — CID 103112857

IUPAC3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCCN(C)C(=O)C(C)n1c(C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H19N3O3/c1-5-17(4)14(19)9(2)18-10(3)16-12-7-6-11(15(20)21)8-13(12)18/h6-9H,5H2,1-4H3,(H,20,21)
InChIKeyWWSKBDGMZBDLBY-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.08
Rot. Bonds4

About 3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid

3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid (PubChem CID 103112857) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid
PubChem CID103112857
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid
SMILESCCN(C)C(=O)C(C)n1c(C)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C15H19N3O3/c1-5-17(4)14(19)9(2)18-10(3)16-12-7-6-11(15(20)21)8-13(12)18/h6-9H,5H2,1-4H3,(H,20,21)
InChIKeyWWSKBDGMZBDLBY-UHFFFAOYSA-N
XLogP2.08
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(2-methylpentan-3-yl)benzimidazole-5-carboxylic acid
CID 82790543
3-(1-methoxy-3-methyl-1-oxobutan-2-yl)-2-methylbenzimidazole-5-carboxylic acid
CID 82774585
2-methyl-3-(1-thiophen-2-ylpropyl)benzimidazole-5-carboxylic acid
CID 82773786
2-[2-(1-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112330
2-methyl-3-(1-pyridin-2-ylethyl)benzimidazole-5-carboxylic acid
CID 82770584
2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 43322906
2-methyl-3-pentylbenzimidazole-5-carboxylic acid
CID 82791290
3-pentan-3-yl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790987
3-[3-(dimethylamino)propyl]-2-methylbenzimidazole-5-carboxylic acid
CID 82790905
3-[benzamido(phenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 18680858
3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106339674
3-(1,3-dihydroxypropan-2-yl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 82790563

Frequently Asked Questions

What is the IUPAC name of 3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid (CID 103112857) is 3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid is CCN(C)C(=O)C(C)n1c(C)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid?
The InChIKey is WWSKBDGMZBDLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-5-17(4)14(19)9(2)18-10(3)16-12-7-6-11(15(20)21)8-13(12)18/h6-9H,5H2,1-4H3,(H,20,21).
What are the key properties of 3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid?
3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]-2-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 103112857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).