(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one

C20H22ClN3O — CID 87024440

IUPAC(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)/C=C/c2ccccn2)CC1
InChIInChI=1S/C20H22ClN3O/c1-16(18-7-2-3-8-19(18)21)23-12-14-24(15-13-23)20(25)10-9-17-6-4-5-11-22-17/h2-11,16H,12-15H2,1H3/b10-9+
InChIKeyPQUOORKBONJFQP-MDZDMXLPSA-N
MW355.87 g/mol
LogP3.65
Rot. Bonds4

About (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one

(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 87024440) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
PubChem CID87024440
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
SMILESCC(c1ccccc1Cl)N1CCN(C(=O)/C=C/c2ccccn2)CC1
InChIInChI=1S/C20H22ClN3O/c1-16(18-7-2-3-8-19(18)21)23-12-14-24(15-13-23)20(25)10-9-17-6-4-5-11-22-17/h2-11,16H,12-15H2,1H3/b10-9+
InChIKeyPQUOORKBONJFQP-MDZDMXLPSA-N
XLogP3.65
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 166419448
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55564385
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55564029
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493
5-[(E)-3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzenesulfonamide
CID 55563607
2-amino-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119852079
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 55563553
1-[1-(2-chlorophenyl)ethyl]-4-(pyridin-2-ylmethyl)piperazine
CID 134055122
[4-[(1R)-1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 95619699
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 56786100
(1-aminocyclopropyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119852070
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one (CID 87024440) is (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one is CC(c1ccccc1Cl)N1CCN(C(=O)/C=C/c2ccccn2)CC1.
What is the InChIKey of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is PQUOORKBONJFQP-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-16(18-7-2-3-8-19(18)21)23-12-14-24(15-13-23)20(25)10-9-17-6-4-5-11-22-17/h2-11,16H,12-15H2,1H3/b10-9+.
What are the key properties of (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one?
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 355.87 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 87024440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).