4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile

C22H23N3O2 — CID 2435532

IUPAC4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C22H23N3O2/c23-17-20-8-10-21(11-9-20)27-18-22(26)25-15-13-24(14-16-25)12-4-7-19-5-2-1-3-6-19/h1-11H,12-16,18H2/b7-4+
InChIKeyVLMHDIMFXQLTNG-QPJJXVBHSA-N
MW361.45 g/mol
LogP2.79
Rot. Bonds6

About 4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile

4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 2435532) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile
PubChem CID2435532
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C22H23N3O2/c23-17-20-8-10-21(11-9-20)27-18-22(26)25-15-13-24(14-16-25)12-4-7-19-5-2-1-3-6-19/h1-11H,12-16,18H2/b7-4+
InChIKeyVLMHDIMFXQLTNG-QPJJXVBHSA-N
XLogP2.79
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethoxy]benzonitrile
CID 4885426
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]benzonitrile
CID 18104688
2-(3-ethoxyphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 112977748
2-[4-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 78768429
2-(4-morpholin-4-ylsulfonylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 45372569
2-(2-fluorophenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 112977261
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 100758159
N,4-dimethyl-N-[4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]phenyl]benzenesulfonamide
CID 92649244
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile (CID 2435532) is 4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile is N#Cc1ccc(OCC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is VLMHDIMFXQLTNG-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H23N3O2/c23-17-20-8-10-21(11-9-20)27-18-22(26)25-15-13-24(14-16-25)12-4-7-19-5-2-1-3-6-19/h1-11H,12-16,18H2/b7-4+.
What are the key properties of 4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile?
4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 361.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 2435532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).