N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide

C32H27N5O — CID 11454792

IUPACN-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide
SMILESN#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)NCc3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C32H27N5O/c33-18-24-11-13-26(14-12-24)22-37-23-34-20-29(37)21-35-28-15-16-30(31(17-28)27-9-5-2-6-10-27)32(38)36-19-25-7-3-1-4-8-25/h1-17,20,23,35H,19,21-22H2,(H,36,38)
InChIKeyDKPCFPLXKQQFRK-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.01
Rot. Bonds9

About N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide

N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide (PubChem CID 11454792) has the molecular formula C32H27N5O and a molecular weight of 497.60 g/mol. Its IUPAC name is N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide.

Molecular Properties

Compound NameN-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide
PubChem CID11454792
Molecular FormulaC32H27N5O
Molecular Weight497.60 g/mol
Exact Mass497.22
IUPAC NameN-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide
SMILESN#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)NCc3ccccc3)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C32H27N5O/c33-18-24-11-13-26(14-12-24)22-37-23-34-20-29(37)21-35-28-15-16-30(31(17-28)27-9-5-2-6-10-27)32(38)36-19-25-7-3-1-4-8-25/h1-17,20,23,35H,19,21-22H2,(H,36,38)
InChIKeyDKPCFPLXKQQFRK-UHFFFAOYSA-N
XLogP6.01
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide?
The IUPAC name of N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide (CID 11454792) is N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide.
What is the SMILES notation for N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide?
The canonical SMILES for N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide is N#Cc1ccc(Cn2cncc2CNc2ccc(C(=O)NCc3ccccc3)c(-c3ccccc3)c2)cc1.
What is the InChIKey of N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide?
The InChIKey is DKPCFPLXKQQFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O/c33-18-24-11-13-26(14-12-24)22-37-23-34-20-29(37)21-35-28-15-16-30(31(17-28)27-9-5-2-6-10-27)32(38)36-19-25-7-3-1-4-8-25/h1-17,20,23,35H,19,21-22H2,(H,36,38).
What are the key properties of N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide?
N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide has a molecular weight of 497.60 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylbenzamide is sourced from PubChem (CID 11454792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).