N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide

C12H13N3O2 — CID 61250337

IUPACN-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C12H13N3O2/c1-7(16)5-12(17)15-9-3-4-10-11(6-9)14-8(2)13-10/h3-4,6H,5H2,1-2H3,(H,13,14)(H,15,17)
InChIKeyHUTFWBHZTQFPGS-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.79
Rot. Bonds3

About N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide

N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide (PubChem CID 61250337) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide
PubChem CID61250337
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC NameN-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2nc(C)[nH]c2c1
InChIInChI=1S/C12H13N3O2/c1-7(16)5-12(17)15-9-3-4-10-11(6-9)14-8(2)13-10/h3-4,6H,5H2,1-2H3,(H,13,14)(H,15,17)
InChIKeyHUTFWBHZTQFPGS-UHFFFAOYSA-N
XLogP1.79
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 43700582
4-hydroxy-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 79204355
2-(butan-2-ylamino)-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 60853212
2-anilino-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 60860935
2,2-difluoro-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 103515060
2-methyl-3-(methylamino)-N-(2-methyl-3H-benzimidazol-5-yl)propanamide
CID 79195442
N-(2-methyl-3H-benzimidazol-5-yl)-6-pyrrol-1-ylhexanamide
CID 127255298
N-(2-methyl-3H-benzimidazol-5-yl)cyclopropanecarboxamide
CID 53276569
(2S)-2-amino-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 79024217
4-amino-2,2-dimethyl-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 115156908
2-(hydroxymethyl)-3-methyl-N-(2-methyl-3H-benzimidazol-5-yl)butanamide
CID 115187183
N-(2-methyl-3H-benzimidazol-5-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 6472025

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide?
The IUPAC name of N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide (CID 61250337) is N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide.
What is the SMILES notation for N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide?
The canonical SMILES for N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc2nc(C)[nH]c2c1.
What is the InChIKey of N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide?
The InChIKey is HUTFWBHZTQFPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-7(16)5-12(17)15-9-3-4-10-11(6-9)14-8(2)13-10/h3-4,6H,5H2,1-2H3,(H,13,14)(H,15,17).
What are the key properties of N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide?
N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide has a molecular weight of 231.25 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3H-benzimidazol-5-yl)-3-oxobutanamide is sourced from PubChem (CID 61250337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).