3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one

C13H14N2O2 — CID 615301

IUPAC3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
SMILESCc1ccc(C(=O)C=C2NCCNC2=O)cc1
InChIInChI=1S/C13H14N2O2/c1-9-2-4-10(5-3-9)12(16)8-11-13(17)15-7-6-14-11/h2-5,8,14H,6-7H2,1H3,(H,15,17)
InChIKeyZPDFMQNMOLKHDS-UHFFFAOYSA-N
MW230.27 g/mol
LogP0.78
Rot. Bonds2

About 3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one

3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one (PubChem CID 615301) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one.

Molecular Properties

Compound Name3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
PubChem CID615301
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
SMILESCc1ccc(C(=O)C=C2NCCNC2=O)cc1
InChIInChI=1S/C13H14N2O2/c1-9-2-4-10(5-3-9)12(16)8-11-13(17)15-7-6-14-11/h2-5,8,14H,6-7H2,1H3,(H,15,17)
InChIKeyZPDFMQNMOLKHDS-UHFFFAOYSA-N
XLogP0.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Piperazinone, 3-(2-(4-methylphenyl)-2-oxoethylidene)-
CID 702997
Piperazinone, 3-(2-(4-bromophenyl)-2-oxoethylidene)-
CID 752768
Piperazinone, 3-(2-(4-chlorophenyl)-2-oxoethylidene)-
CID 1885197
3-amino-4-(3,5-dimethylbenzoyl)-5-ethyl-6-methyl-1H-pyridin-2-one
CID 481009
2-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]acetonitrile
CID 3012806
(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile
CID 6480025
(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methyl-prop-2-enenitrile
CID 6480049
(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]but-2-enenitrile
CID 6480054
3-[2-(4-Fluorophenyl)-2-oxoethylidene]-2-piperazinone
CID 752789
N-Cyclopentyl-2-[4-(4-methyl-benzoyl)-piperidin-1-yl]-acetamide
CID 1438298
Piperazinone, 3-(2-oxo-2-phenylethylidene)-
CID 686674
3-(dimethylamino)-4-(3,5-dimethylbenzoyl)-5-ethyl-6-methyl-1H-pyridin-2-one
CID 486859

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
The IUPAC name of 3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one (CID 615301) is 3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one.
What is the SMILES notation for 3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
The canonical SMILES for 3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one is Cc1ccc(C(=O)C=C2NCCNC2=O)cc1.
What is the InChIKey of 3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
The InChIKey is ZPDFMQNMOLKHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-2-4-10(5-3-9)12(16)8-11-13(17)15-7-6-14-11/h2-5,8,14H,6-7H2,1H3,(H,15,17).
What are the key properties of 3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one has a molecular weight of 230.27 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one is sourced from PubChem (CID 615301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).