2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid

C13H15N3O3 — CID 112577197

IUPAC2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
SMILESCNC(=O)C(C)n1c(C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C13H15N3O3/c1-7(12(17)14-3)16-8(2)15-10-6-4-5-9(11(10)16)13(18)19/h4-7H,1-3H3,(H,14,17)(H,18,19)
InChIKeyCLTBSBRQKJGANE-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.35
Rot. Bonds3

About 2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid

2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid (PubChem CID 112577197) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
PubChem CID112577197
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid
SMILESCNC(=O)C(C)n1c(C)nc2cccc(C(=O)O)c21
InChIInChI=1S/C13H15N3O3/c1-7(12(17)14-3)16-8(2)15-10-6-4-5-9(11(10)16)13(18)19/h4-7H,1-3H3,(H,14,17)(H,18,19)
InChIKeyCLTBSBRQKJGANE-UHFFFAOYSA-N
XLogP1.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(methylamino)-1-oxopropan-2-yl]benzotriazole-4-carboxylic acid
CID 112576654
2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
CID 112577140
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 104829416
2-ethyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933093
2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 61467682
2-methyl-3-(2-methylphenyl)benzimidazole-4-carboxylic acid
CID 115932661
2-cyclopropyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933092
3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933201
3-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577362
2-methyl-3-(2-methylcyclopropyl)benzimidazole-4-carboxylic acid
CID 112577261

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid (CID 112577197) is 2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid is CNC(=O)C(C)n1c(C)nc2cccc(C(=O)O)c21.
What is the InChIKey of 2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid?
The InChIKey is CLTBSBRQKJGANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7(12(17)14-3)16-8(2)15-10-6-4-5-9(11(10)16)13(18)19/h4-7H,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid?
2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(methylamino)-1-oxopropan-2-yl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 112577197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).