2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile

C18H19N3 — CID 82537637

IUPAC2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H19N3/c19-11-10-16-6-8-18(9-7-16)21-14-12-20(13-15-21)17-4-2-1-3-5-17/h1-9H,10,12-15H2
InChIKeyIVTXKPGSYLDHQQ-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.08
Rot. Bonds3

About 2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile

2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile (PubChem CID 82537637) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile
PubChem CID82537637
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H19N3/c19-11-10-16-6-8-18(9-7-16)21-14-12-20(13-15-21)17-4-2-1-3-5-17/h1-9H,10,12-15H2
InChIKeyIVTXKPGSYLDHQQ-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-4-(4-propylphenyl)piperazine
CID 141108902
2-[3-(4-methylpiperazin-1-yl)phenyl]acetonitrile
CID 68945856
1-fluoro-4-phenylpiperazine
CID 23450926
2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile
CID 83083977
pentane;2-phenylacetonitrile
CID 175401788
2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile
CID 162031276
1-phenyl-4-[4-[2-[4-[1-[4-(4-phenylpiperazin-1-yl)phenyl]ethenyl]phenyl]ethyl]phenyl]piperazine
CID 59729859
1-phenyl-4-[4-[1-[4-[2-[4-(4-phenylpiperazin-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]piperazine
CID 70673095
N-[4-(cyanomethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 988170
1-(4-phenylphenyl)aziridine
CID 152682568
3-imino-3-(4-phenylpiperazin-1-yl)propanenitrile
CID 2763621
1-(4-benzylphenyl)-4-(2-chloroethyl)piperazine
CID 4741784

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile (CID 82537637) is 2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile is N#CCc1ccc(N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile?
The InChIKey is IVTXKPGSYLDHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c19-11-10-16-6-8-18(9-7-16)21-14-12-20(13-15-21)17-4-2-1-3-5-17/h1-9H,10,12-15H2.
What are the key properties of 2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile?
2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 82537637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).