2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid

C12H13N3O3 — CID 112577140

IUPAC2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
SMILESCNC(=O)Cn1c(C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C12H13N3O3/c1-7-14-9-5-3-4-8(12(17)18)11(9)15(7)6-10(16)13-2/h3-5H,6H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyYYCBSUJNTIFYOR-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.79
Rot. Bonds3

About 2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid

2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid (PubChem CID 112577140) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
PubChem CID112577140
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
SMILESCNC(=O)Cn1c(C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C12H13N3O3/c1-7-14-9-5-3-4-8(12(17)18)11(9)15(7)6-10(16)13-2/h3-5H,6H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyYYCBSUJNTIFYOR-UHFFFAOYSA-N
XLogP0.79
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(cyclopropylamino)-2-oxoethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115932955
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid
CID 112577314
2-methyl-3-[(6-methyl-2-pyridinyl)methyl]benzimidazole-4-carboxylic acid
CID 115933267
3-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577362
3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933201
3-(furan-2-ylmethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577090
2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897309
2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
CID 112577197
2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 106326675
2-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole-4-carboxylic acid
CID 106106057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid (CID 112577140) is 2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid is CNC(=O)Cn1c(C)nc2cccc(C(=O)O)c21.
What is the InChIKey of 2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid?
The InChIKey is YYCBSUJNTIFYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-14-9-5-3-4-8(12(17)18)11(9)15(7)6-10(16)13-2/h3-5H,6H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid?
2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 112577140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).