4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one

C15H16Cl2N2O2 — CID 77000406

IUPAC4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)C=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H16Cl2N2O2/c1-2-13-15(21)18-5-6-19(13)14(20)4-3-10-7-11(16)9-12(17)8-10/h3-4,7-9,13H,2,5-6H2,1H3,(H,18,21)
InChIKeyTVODAYJCJKVTIJ-UHFFFAOYSA-N
MW327.21 g/mol
LogP2.74
Rot. Bonds3

About 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one

4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one (PubChem CID 77000406) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one
PubChem CID77000406
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)C=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H16Cl2N2O2/c1-2-13-15(21)18-5-6-19(13)14(20)4-3-10-7-11(16)9-12(17)8-10/h3-4,7-9,13H,2,5-6H2,1H3,(H,18,21)
InChIKeyTVODAYJCJKVTIJ-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-methylpiperazin-2-one
CID 76995618
3-ethyl-4-[3-(3-fluorophenyl)prop-2-enoyl]piperazin-2-one
CID 72688402
4-[3-(2,3-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one
CID 77000404
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one
CID 76995606
ethyl 2-[3-oxo-1-(3-phenylprop-2-enoyl)piperazin-2-yl]acetate
CID 71952358
4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one
CID 63601860
4-[2-(2,6-dichlorophenyl)acetyl]-3-ethylpiperazin-2-one
CID 63602232
ethyl 2-[(2S)-1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 905610
methyl 2-[1-[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 43011914
3-ethyl-4-(2-piperazin-1-ylacetyl)piperazin-2-one
CID 63600882
4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one
CID 107029813
4-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-ethylpiperazin-2-one
CID 63600667

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one (CID 77000406) is 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1C(=O)C=Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one?
The InChIKey is TVODAYJCJKVTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-2-13-15(21)18-5-6-19(13)14(20)4-3-10-7-11(16)9-12(17)8-10/h3-4,7-9,13H,2,5-6H2,1H3,(H,18,21).
What are the key properties of 4-[3-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one?
4-[3-(3,5-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-(3,5-dichlorophenyl)prop-2-enoyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 77000406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).