4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile

C21H21N3O — CID 18104688

IUPAC4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C21H21N3O/c22-17-19-8-10-20(11-9-19)21(25)24-15-13-23(14-16-24)12-4-7-18-5-2-1-3-6-18/h1-11H,12-16H2/b7-4+
InChIKeyYRCHYICUDPXHDU-QPJJXVBHSA-N
MW331.42 g/mol
LogP3.03
Rot. Bonds4

About 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile

4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile (PubChem CID 18104688) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
PubChem CID18104688
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C21H21N3O/c22-17-19-8-10-20(11-9-19)21(25)24-15-13-23(14-16-24)12-4-7-18-5-2-1-3-6-18/h1-11H,12-16H2/b7-4+
InChIKeyYRCHYICUDPXHDU-QPJJXVBHSA-N
XLogP3.03
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1227467
4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile
CID 2435532
[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6103975
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295151
naphthalen-2-yl-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 3958448
N,N-dimethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzenesulfonamide
CID 2422630
(3,4-dihydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 113199241
(4-azidophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 169326396
(3,4-dichlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1221734
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043130
(3-hydroxyphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 78785217
furan-3-yl-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 18104739

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile (CID 18104688) is 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is YRCHYICUDPXHDU-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H21N3O/c22-17-19-8-10-20(11-9-19)21(25)24-15-13-23(14-16-24)12-4-7-18-5-2-1-3-6-18/h1-11H,12-16H2/b7-4+.
What are the key properties of 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile?
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 18104688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).