4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile

C18H16N4 — CID 22718688

IUPAC4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccc(CN(c2ccc(C#N)cc2)n2ccnc2)cc1
InChIInChI=1S/C18H16N4/c1-15-2-4-17(5-3-15)13-22(21-11-10-20-14-21)18-8-6-16(12-19)7-9-18/h2-11,14H,13H2,1H3
InChIKeyBONFDVVINQNWED-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.53
Rot. Bonds4

About 4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile

4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile (PubChem CID 22718688) has the molecular formula C18H16N4 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile
PubChem CID22718688
Molecular FormulaC18H16N4
Molecular Weight288.35 g/mol
Exact Mass288.14
IUPAC Name4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile
SMILESCc1ccc(CN(c2ccc(C#N)cc2)n2ccnc2)cc1
InChIInChI=1S/C18H16N4/c1-15-2-4-17(5-3-15)13-22(21-11-10-20-14-21)18-8-6-16(12-19)7-9-18/h2-11,14H,13H2,1H3
InChIKeyBONFDVVINQNWED-UHFFFAOYSA-N
XLogP3.53
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile?
The IUPAC name of 4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile (CID 22718688) is 4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile?
The canonical SMILES for 4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile is Cc1ccc(CN(c2ccc(C#N)cc2)n2ccnc2)cc1.
What is the InChIKey of 4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile?
The InChIKey is BONFDVVINQNWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4/c1-15-2-4-17(5-3-15)13-22(21-11-10-20-14-21)18-8-6-16(12-19)7-9-18/h2-11,14H,13H2,1H3.
What are the key properties of 4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile?
4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[imidazol-1-yl-[(4-methylphenyl)methyl]amino]benzonitrile is sourced from PubChem (CID 22718688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).