2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide

C21H20N4O2 — CID 4903887

IUPAC2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2ccc3c(c2)n(C)c(=O)n3C)c(C)c1
InChIInChI=1S/C21H20N4O2/c1-13-5-7-17(14(2)9-13)23-20(26)16(12-22)10-15-6-8-18-19(11-15)25(4)21(27)24(18)3/h5-11H,1-4H3,(H,23,26)
InChIKeyNWRARRPZNCTKGZ-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.04
Rot. Bonds3

About 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide

2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 4903887) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID4903887
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)C(C#N)=Cc2ccc3c(c2)n(C)c(=O)n3C)c(C)c1
InChIInChI=1S/C21H20N4O2/c1-13-5-7-17(14(2)9-13)23-20(26)16(12-22)10-15-6-8-18-19(11-15)25(4)21(27)24(18)3/h5-11H,1-4H3,(H,23,26)
InChIKeyNWRARRPZNCTKGZ-UHFFFAOYSA-N
XLogP3.04
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
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 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide 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

(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 6066054
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2270893
(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 52899635
(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2360179
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 99887365
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50864403
5-[(Z)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 2261855
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)prop-2-enamide
CID 124642825
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-thiophen-3-ylprop-2-enamide
CID 2478301

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide (CID 4903887) is 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)C(C#N)=Cc2ccc3c(c2)n(C)c(=O)n3C)c(C)c1.
What is the InChIKey of 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is NWRARRPZNCTKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-5-7-17(14(2)9-13)23-20(26)16(12-22)10-15-6-8-18-19(11-15)25(4)21(27)24(18)3/h5-11H,1-4H3,(H,23,26).
What are the key properties of 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide?
2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 360.42 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 4903887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).