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

C14H17ClN2O — CID 126771870

IUPAC3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCC1CNCCN1C(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C14H17ClN2O/c1-11-10-16-8-9-17(11)14(18)7-6-12-4-2-3-5-13(12)15/h2-7,11,16H,8-10H2,1H3
InChIKeyJSWQZPQCPPYKTA-UHFFFAOYSA-N
MW264.76 g/mol
LogP2.17
Rot. Bonds2

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

3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 126771870) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID126771870
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCC1CNCCN1C(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C14H17ClN2O/c1-11-10-16-8-9-17(11)14(18)7-6-12-4-2-3-5-13(12)15/h2-7,11,16H,8-10H2,1H3
InChIKeyJSWQZPQCPPYKTA-UHFFFAOYSA-N
XLogP2.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.17
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

3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
CID 126790047
(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 82704903
(E)-1-[(2S)-2-methylpiperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 82705198
(E)-1-(2-methylpiperazin-1-yl)-3-quinolin-2-ylprop-2-en-1-one
CID 129009156
N-(2-chlorophenyl)-2-methylpiperazine-1-carboxamide
CID 55104624
(3S,6R)-1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-6-methylpiperidine-3-carboxamide
CID 94636248
(E)-3-(2-chlorophenyl)-1-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 8948912
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
2-(2-chlorophenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119471869
(3-chloro-2-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82755442
(2-chloro-5-phenylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 119472210

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one (CID 126771870) is 3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one is CC1CNCCN1C(=O)C=Cc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is JSWQZPQCPPYKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-11-10-16-8-9-17(11)14(18)7-6-12-4-2-3-5-13(12)15/h2-7,11,16H,8-10H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one?
3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 264.76 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 126771870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).