3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile

C18H19N3 — CID 3846774

IUPAC3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H19N3/c19-14-16-5-4-6-17(13-16)15-20-9-11-21(12-10-20)18-7-2-1-3-8-18/h1-8,13H,9-12,15H2
InChIKeyKNZFWCFJJQETCP-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.88
Rot. Bonds3

About 3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile

3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile (PubChem CID 3846774) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
PubChem CID3846774
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C18H19N3/c19-14-16-5-4-6-17(13-16)15-20-9-11-21(12-10-20)18-7-2-1-3-8-18/h1-8,13H,9-12,15H2
InChIKeyKNZFWCFJJQETCP-UHFFFAOYSA-N
XLogP2.88
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474
4-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]benzamide;hydrochloride
CID 18545464
4-[(3-cyanophenyl)methyl]piperazine-1-carboxylic acid
CID 18662881
3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]benzonitrile
CID 23965850
3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 571813
3-[[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 50964149
3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile
CID 166600533
2-[4-[(3-cyanophenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 31692602
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 3688277
3-[[4-(naphthalene-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 35254536
3-[[4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 56715073

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile (CID 3846774) is 3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile?
The InChIKey is KNZFWCFJJQETCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c19-14-16-5-4-6-17(13-16)15-20-9-11-21(12-10-20)18-7-2-1-3-8-18/h1-8,13H,9-12,15H2.
What are the key properties of 3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile?
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 3846774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).