3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one

C13H15ClN2O — CID 54135862

IUPAC3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H15ClN2O/c14-12-3-1-2-11(10-12)4-5-13(17)16-8-6-15-7-9-16/h1-5,10,15H,6-9H2
InChIKeyNXQLRQGTNUIMAZ-UHFFFAOYSA-N
MW250.73 g/mol
LogP1.78
Rot. Bonds2

About 3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one

3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one (PubChem CID 54135862) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
PubChem CID54135862
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H15ClN2O/c14-12-3-1-2-11(10-12)4-5-13(17)16-8-6-15-7-9-16/h1-5,10,15H,6-9H2
InChIKeyNXQLRQGTNUIMAZ-UHFFFAOYSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-chlorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 93012407
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
3-(3-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 4220867
4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperazine-2-carbaldehyde
CID 174611576
(E)-3-(3-chlorophenyl)-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108932482
(E)-3-(2,4-dichlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39286283
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-3-(3-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one
CID 9228502
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
(E)-3-(3-chlorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]prop-2-en-1-one
CID 6058638
(E)-3-(3-chlorophenyl)-1-pyrrol-1-ylprop-2-en-1-one
CID 102332499
(E)-1-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 33137658

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one (CID 54135862) is 3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one is O=C(C=Cc1cccc(Cl)c1)N1CCNCC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one?
The InChIKey is NXQLRQGTNUIMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-12-3-1-2-11(10-12)4-5-13(17)16-8-6-15-7-9-16/h1-5,10,15H,6-9H2.
What are the key properties of 3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one?
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one has a molecular weight of 250.73 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one is sourced from PubChem (CID 54135862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).