N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide

C21H19ClN4O — CID 57394563

IUPACN-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
SMILESCc1ccc(Cn2cnc(C(=O)N(C#N)Cc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C21H19ClN4O/c1-15-7-9-17(10-8-15)11-26-14-24-20(16(26)2)21(27)25(13-23)12-18-5-3-4-6-19(18)22/h3-10,14H,11-12H2,1-2H3
InChIKeyGDEWKZWFJTYGEF-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.33
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide

N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide (PubChem CID 57394563) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
PubChem CID57394563
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC NameN-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
SMILESCc1ccc(Cn2cnc(C(=O)N(C#N)Cc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C21H19ClN4O/c1-15-7-9-17(10-8-15)11-26-14-24-20(16(26)2)21(27)25(13-23)12-18-5-3-4-6-19(18)22/h3-10,14H,11-12H2,1-2H3
InChIKeyGDEWKZWFJTYGEF-UHFFFAOYSA-N
XLogP4.33
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide (CID 57394563) is N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide is Cc1ccc(Cn2cnc(C(=O)N(C#N)Cc3ccccc3Cl)c2C)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide?
The InChIKey is GDEWKZWFJTYGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-15-7-9-17(10-8-15)11-26-14-24-20(16(26)2)21(27)25(13-23)12-18-5-3-4-6-19(18)22/h3-10,14H,11-12H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide?
N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-cyano-5-methyl-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 57394563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).