4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide

C28H27N5O — CID 11282348

IUPAC4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1
InChIInChI=1S/C28H27N5O/c1-20(2)32-28(34)26-13-12-24(14-27(26)23-6-4-3-5-7-23)31-17-25-16-30-19-33(25)18-22-10-8-21(15-29)9-11-22/h3-14,16,19-20,31H,17-18H2,1-2H3,(H,32,34)
InChIKeyCUAAFASTKMCRBA-UHFFFAOYSA-N
MW449.56 g/mol
LogP5.22
Rot. Bonds8

About 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide

4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide (PubChem CID 11282348) has the molecular formula C28H27N5O and a molecular weight of 449.56 g/mol. Its IUPAC name is 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide
PubChem CID11282348
Molecular FormulaC28H27N5O
Molecular Weight449.56 g/mol
Exact Mass449.22
IUPAC Name4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1
InChIInChI=1S/C28H27N5O/c1-20(2)32-28(34)26-13-12-24(14-27(26)23-6-4-3-5-7-23)31-17-25-16-30-19-33(25)18-22-10-8-21(15-29)9-11-22/h3-14,16,19-20,31H,17-18H2,1-2H3,(H,32,34)
InChIKeyCUAAFASTKMCRBA-UHFFFAOYSA-N
XLogP5.22
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide 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 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide (CID 11282348) is 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1.
What is the InChIKey of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide?
The InChIKey is CUAAFASTKMCRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O/c1-20(2)32-28(34)26-13-12-24(14-27(26)23-6-4-3-5-7-23)31-17-25-16-30-19-33(25)18-22-10-8-21(15-29)9-11-22/h3-14,16,19-20,31H,17-18H2,1-2H3,(H,32,34).
What are the key properties of 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide?
4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide has a molecular weight of 449.56 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 11282348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).