2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile

C25H25N3 — CID 69056940

IUPAC2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2CCNC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H25N3/c26-17-23-8-4-5-9-25(23)22-12-10-21(11-13-22)18-28-15-14-27-24(19-28)16-20-6-2-1-3-7-20/h1-13,24,27H,14-16,18-19H2
InChIKeyWBDZUPXINOSIOM-UHFFFAOYSA-N
MW367.50 g/mol
LogP4.24
Rot. Bonds5

About 2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile

2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile (PubChem CID 69056940) has the molecular formula C25H25N3 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile
PubChem CID69056940
Molecular FormulaC25H25N3
Molecular Weight367.50 g/mol
Exact Mass367.20
IUPAC Name2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CN2CCNC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C25H25N3/c26-17-23-8-4-5-9-25(23)22-12-10-21(11-13-22)18-28-15-14-27-24(19-28)16-20-6-2-1-3-7-20/h1-13,24,27H,14-16,18-19H2
InChIKeyWBDZUPXINOSIOM-UHFFFAOYSA-N
XLogP4.24
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile
CID 59325125
1-benzyl-3-[(4-fluorophenyl)methyl]piperazine
CID 18703475
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 82251351
[(2R)-4-benzylpiperazin-2-yl]methanol;hydrochloride
CID 155487244
(3R)-3-benzyl-1-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazine;[(2R)-2-benzyl-4-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]-phenylmethanone
CID 160679268
3-benzyl-1-[(6-methyl-3-pyridinyl)methyl]piperazine
CID 64953194
3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 146013000
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
3-benzyl-1-[(2-methylphenyl)methyl]piperazine
CID 64834107
3-benzyl-1-(2-phenylethyl)piperazine
CID 64832904
(3R)-3-benzyl-1-[(4-bromophenyl)methyl]piperazine;(3R)-3-benzyl-1-[[4-(2,5-dimethylphenyl)phenyl]methyl]piperazine;(2,5-dimethylphenyl)boronic acid
CID 158493660

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile (CID 69056940) is 2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CN2CCNC(Cc3ccccc3)C2)cc1.
What is the InChIKey of 2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is WBDZUPXINOSIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3/c26-17-23-8-4-5-9-25(23)22-12-10-21(11-13-22)18-28-15-14-27-24(19-28)16-20-6-2-1-3-7-20/h1-13,24,27H,14-16,18-19H2.
What are the key properties of 2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 367.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-benzylpiperazin-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 69056940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).