2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile

C26H28N4O — CID 134588910

IUPAC2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCO)CC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N4O/c27-20-23-11-12-24(30-15-13-29(14-16-30)17-18-31)19-25(23)28-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19,26,28,31H,13-18H2
InChIKeyISMJCUISLFDWCM-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.87
Rot. Bonds7

About 2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile

2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile (PubChem CID 134588910) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
PubChem CID134588910
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(CCO)CC2)cc1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N4O/c27-20-23-11-12-24(30-15-13-29(14-16-30)17-18-31)19-25(23)28-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19,26,28,31H,13-18H2
InChIKeyISMJCUISLFDWCM-UHFFFAOYSA-N
XLogP3.87
TPSA62.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(benzhydrylamino)phenyl]piperazin-1-yl]ethanol
CID 134588732
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
CID 107276841
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylbenzonitrile
CID 81276553
N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline
CID 134588857
N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline
CID 134589793
4-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 62491107
N-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline
CID 134589546
1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 134589329
N-[2-(benzhydrylamino)-4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide
CID 134588766
N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline
CID 134588903

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile (CID 134588910) is 2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(CCO)CC2)cc1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile?
The InChIKey is ISMJCUISLFDWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c27-20-23-11-12-24(30-15-13-29(14-16-30)17-18-31)19-25(23)28-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,19,26,28,31H,13-18H2.
What are the key properties of 2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile?
2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile has a molecular weight of 412.54 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134588910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).