(E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C14H17ClN2O — CID 6027881

IUPAC(E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O/c1-16-7-9-17(10-8-16)14(18)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3/b6-5+
InChIKeyQJGJGHRKNSMXCA-AATRIKPKSA-N
MW264.76 g/mol
LogP2.13
Rot. Bonds2

About (E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 6027881) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID6027881
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name(E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1
InChIInChI=1S/C14H17ClN2O/c1-16-7-9-17(10-8-16)14(18)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3/b6-5+
InChIKeyQJGJGHRKNSMXCA-AATRIKPKSA-N
XLogP2.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Piperidine, 1-(3-(4-chlorophenyl)-1-oxo-2-propenyl)-
CID 692385
(2E)-1-(4-methylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 835862
1-(3-Chlorobenzoyl)-4-methylpiperazine
CID 550876
1-[4-[(3-Chlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 742520
(2E)-3-(3-chlorophenyl)-N-(4-methylpiperazinyl)prop-2-enamide
CID 6113154
Piperidine, 1-(3-(4-chlorophenyl)-1-oxo-2-propenyl)-2-methyl-
CID 5736781
3-(4-Chloro-phenyl)-1-(4-methyl-piperazin-1-yl)-propenone
CID 809660
3-(3-chlorophenyl)-N-[2-(4-morpholinyl)ethyl]acrylamide
CID 896279
4-Benzyl-1-[3-(3-chlorophenyl)acryloyl]piperidine
CID 897845
1-[3-(4-Chlorophenyl)acryloyl]-4-methylpiperazine
CID 2053897
(2E)-3-(2-chloro-6-fluorophenyl)-1-(4-methylpiperazinyl)prop-2-en-1-one
CID 5830574
(2E)-3-(3-chlorophenyl)-1-(4-ethylpiperazinyl)prop-2-en-1-one
CID 6025708

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 6027881) is (E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2cccc(Cl)c2)CC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is QJGJGHRKNSMXCA-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-16-7-9-17(10-8-16)14(18)6-5-12-3-2-4-13(15)11-12/h2-6,11H,7-10H2,1H3/b6-5+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 264.76 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 6027881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).