1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one

C22H21N3O — CID 67991536

IUPAC1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one
SMILESCc1ccc(Cn2c(=O)n(Cc3ccc(N)cc3)c3ccccc32)cc1
InChIInChI=1S/C22H21N3O/c1-16-6-8-17(9-7-16)14-24-20-4-2-3-5-21(20)25(22(24)26)15-18-10-12-19(23)13-11-18/h2-13H,14-15,23H2,1H3
InChIKeyCXIMGPOLZCYCQL-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.79
Rot. Bonds4

About 1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one

1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one (PubChem CID 67991536) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one
PubChem CID67991536
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one
SMILESCc1ccc(Cn2c(=O)n(Cc3ccc(N)cc3)c3ccccc32)cc1
InChIInChI=1S/C22H21N3O/c1-16-6-8-17(9-7-16)14-24-20-4-2-3-5-21(20)25(22(24)26)15-18-10-12-19(23)13-11-18/h2-13H,14-15,23H2,1H3
InChIKeyCXIMGPOLZCYCQL-UHFFFAOYSA-N
XLogP3.79
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one 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 1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one?
The IUPAC name of 1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one (CID 67991536) is 1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one?
The canonical SMILES for 1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one is Cc1ccc(Cn2c(=O)n(Cc3ccc(N)cc3)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one?
The InChIKey is CXIMGPOLZCYCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-16-6-8-17(9-7-16)14-24-20-4-2-3-5-21(20)25(22(24)26)15-18-10-12-19(23)13-11-18/h2-13H,14-15,23H2,1H3.
What are the key properties of 1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one?
1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one has a molecular weight of 343.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-2-one is sourced from PubChem (CID 67991536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).