4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

C30H32ClN5 — CID 21193233

IUPAC4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN(Cc2ccccc2)C2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C30H31N5.ClH/c31-19-25-11-13-27(14-12-25)22-35-24-32-20-30(35)23-34(21-26-7-3-1-4-8-26)29-15-17-33(18-16-29)28-9-5-2-6-10-28;/h1-14,20,24,29H,15-18,21-23H2;1H
InChIKeyCBWCGMNXHWPVTM-UHFFFAOYSA-N
MW498.07 g/mol
LogP5.90
Rot. Bonds8

About 4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 21193233) has the molecular formula C30H32ClN5 and a molecular weight of 498.07 g/mol. Its IUPAC name is 4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID21193233
Molecular FormulaC30H32ClN5
Molecular Weight498.07 g/mol
Exact Mass497.23
IUPAC Name4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN(Cc2ccccc2)C2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C30H31N5.ClH/c31-19-25-11-13-27(14-12-25)22-35-24-32-20-30(35)23-34(21-26-7-3-1-4-8-26)29-15-17-33(18-16-29)28-9-5-2-6-10-28;/h1-14,20,24,29H,15-18,21-23H2;1H
InChIKeyCBWCGMNXHWPVTM-UHFFFAOYSA-N
XLogP5.90
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.07
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (CID 21193233) is 4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2cncc2CN(Cc2ccccc2)C2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is CBWCGMNXHWPVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5.ClH/c31-19-25-11-13-27(14-12-25)22-35-24-32-20-30(35)23-34(21-26-7-3-1-4-8-26)29-15-17-33(18-16-29)28-9-5-2-6-10-28;/h1-14,20,24,29H,15-18,21-23H2;1H.
What are the key properties of 4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 498.07 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 21193233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).