4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile

C21H22N4O — CID 9274544

IUPAC4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
SMILESCN(CC(=O)C(C#N)=C1N(C)c2ccccc2N1C)Cc1ccccc1
InChIInChI=1S/C21H22N4O/c1-23(14-16-9-5-4-6-10-16)15-20(26)17(13-22)21-24(2)18-11-7-8-12-19(18)25(21)3/h4-12H,14-15H2,1-3H3
InChIKeyGWZCRTKIFWVZJT-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.01
Rot. Bonds5

About 4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile

4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile (PubChem CID 9274544) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
PubChem CID9274544
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
SMILESCN(CC(=O)C(C#N)=C1N(C)c2ccccc2N1C)Cc1ccccc1
InChIInChI=1S/C21H22N4O/c1-23(14-16-9-5-4-6-10-16)15-20(26)17(13-22)21-24(2)18-11-7-8-12-19(18)25(21)3/h4-12H,14-15H2,1-3H3
InChIKeyGWZCRTKIFWVZJT-UHFFFAOYSA-N
XLogP3.01
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile 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

2-[benzyl(methyl)amino]acetyl chloride
CID 39254606
(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2337612
4-[2-[benzyl(methyl)amino]acetyl]benzonitrile
CID 60679544
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile
CID 32830806
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-acetamidoethyl)benzoate
CID 30700296
2-[[4-(dibenzylcarbamoyl)phenyl]methyl-methylamino]acetic acid
CID 59826363
1-[2-[benzyl(methyl)amino]acetyl]piperidin-4-one
CID 60683935
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile
CID 30760731
2-[benzyl(methyl)amino]-1-[methyl(methylidene)-λ4-sulfanyl]ethanone
CID 163563150
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-ethoxy-3-methoxybenzoate
CID 55546744
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The IUPAC name of 4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile (CID 9274544) is 4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile.
What is the SMILES notation for 4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The canonical SMILES for 4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile is CN(CC(=O)C(C#N)=C1N(C)c2ccccc2N1C)Cc1ccccc1.
What is the InChIKey of 4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The InChIKey is GWZCRTKIFWVZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-23(14-16-9-5-4-6-10-16)15-20(26)17(13-22)21-24(2)18-11-7-8-12-19(18)25(21)3/h4-12H,14-15H2,1-3H3.
What are the key properties of 4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile has a molecular weight of 346.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 9274544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).