1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione

C18H24N2O2 — CID 110374219

IUPAC1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C18H24N2O2/c1-16(21)9-10-18(22)20-14-12-19(13-15-20)11-5-8-17-6-3-2-4-7-17/h2-8H,9-15H2,1H3/b8-5+
InChIKeyZGDUSWLEAFXOCV-VMPITWQZSA-N
MW300.40 g/mol
LogP2.21
Rot. Bonds6

About 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione

1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione (PubChem CID 110374219) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
PubChem CID110374219
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C18H24N2O2/c1-16(21)9-10-18(22)20-14-12-19(13-15-20)11-5-8-17-6-3-2-4-7-17/h2-8H,9-15H2,1H3/b8-5+
InChIKeyZGDUSWLEAFXOCV-VMPITWQZSA-N
XLogP2.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
1-(2-methylphenyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butane-1,4-dione
CID 110414418
4-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 55771645
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 110688701
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
3-hydroxy-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butan-1-one
CID 71393433
1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109030031
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione (CID 110374219) is 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione?
The InChIKey is ZGDUSWLEAFXOCV-VMPITWQZSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-16(21)9-10-18(22)20-14-12-19(13-15-20)11-5-8-17-6-3-2-4-7-17/h2-8H,9-15H2,1H3/b8-5+.
What are the key properties of 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione?
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione has a molecular weight of 300.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione is sourced from PubChem (CID 110374219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).