4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile

C18H13N5 — CID 22718679

IUPAC4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CN(c2ccc(C#N)cc2)n2ccnc2)cc1
InChIInChI=1S/C18H13N5/c19-11-15-1-3-17(4-2-15)13-23(22-10-9-21-14-22)18-7-5-16(12-20)6-8-18/h1-10,14H,13H2
InChIKeyHODMUBHBPORWLD-UHFFFAOYSA-N
MW299.34 g/mol
LogP3.10
Rot. Bonds4

About 4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile

4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile (PubChem CID 22718679) has the molecular formula C18H13N5 and a molecular weight of 299.34 g/mol. Its IUPAC name is 4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile
PubChem CID22718679
Molecular FormulaC18H13N5
Molecular Weight299.34 g/mol
Exact Mass299.12
IUPAC Name4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CN(c2ccc(C#N)cc2)n2ccnc2)cc1
InChIInChI=1S/C18H13N5/c19-11-15-1-3-17(4-2-15)13-23(22-10-9-21-14-22)18-7-5-16(12-20)6-8-18/h1-10,14H,13H2
InChIKeyHODMUBHBPORWLD-UHFFFAOYSA-N
XLogP3.10
TPSA68.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile 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-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile?
The IUPAC name of 4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile (CID 22718679) is 4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile is N#Cc1ccc(CN(c2ccc(C#N)cc2)n2ccnc2)cc1.
What is the InChIKey of 4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile?
The InChIKey is HODMUBHBPORWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5/c19-11-15-1-3-17(4-2-15)13-23(22-10-9-21-14-22)18-7-5-16(12-20)6-8-18/h1-10,14H,13H2.
What are the key properties of 4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile?
4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile has a molecular weight of 299.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-N-imidazol-1-ylanilino)methyl]benzonitrile is sourced from PubChem (CID 22718679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).