4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one

C15H16Cl2N2O2 — CID 77000404

IUPAC4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)C=Cc1cccc(Cl)c1Cl
InChIInChI=1S/C15H16Cl2N2O2/c1-2-12-15(21)18-8-9-19(12)13(20)7-6-10-4-3-5-11(16)14(10)17/h3-7,12H,2,8-9H2,1H3,(H,18,21)
InChIKeyLZIANEGQOTWZHB-UHFFFAOYSA-N
MW327.21 g/mol
LogP2.74
Rot. Bonds3

About 4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one

4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one (PubChem CID 77000404) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is 4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one
PubChem CID77000404
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)C=Cc1cccc(Cl)c1Cl
InChIInChI=1S/C15H16Cl2N2O2/c1-2-12-15(21)18-8-9-19(12)13(20)7-6-10-4-3-5-11(16)14(10)17/h3-7,12H,2,8-9H2,1H3,(H,18,21)
InChIKeyLZIANEGQOTWZHB-UHFFFAOYSA-N
XLogP2.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.74
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

4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 77000406
3-ethyl-4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 72688402
4-[2-(2,6-dichlorophenyl)acetyl]-3-ethylpiperazin-2-one
CID 63602232
4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-2-one
CID 74607633
ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
CID 71952358
butyl 2-[1-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6235382
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671313
4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one
CID 107029813
3-(2-ethyl-3-oxopiperazine-1-carbonyl)benzonitrile
CID 63600980
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
3-(2-chlorophenyl)-1-(2-methylpiperazin-1-yl)prop-2-en-1-one
CID 126771870
6-(2-ethyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 63603373

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one (CID 77000404) is 4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1C(=O)C=Cc1cccc(Cl)c1Cl.
What is the InChIKey of 4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one?
The InChIKey is LZIANEGQOTWZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-2-12-15(21)18-8-9-19(12)13(20)7-6-10-4-3-5-11(16)14(10)17/h3-7,12H,2,8-9H2,1H3,(H,18,21).
What are the key properties of 4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one?
4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one has a molecular weight of 327.21 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 77000404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).