(3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one

C14H16N2O2 — CID 6449086

IUPAC(3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
SMILESCc1ccc(C(=O)/C=C2\NCCN(C)C2=O)cc1
InChIInChI=1S/C14H16N2O2/c1-10-3-5-11(6-4-10)13(17)9-12-14(18)16(2)8-7-15-12/h3-6,9,15H,7-8H2,1-2H3/b12-9-
InChIKeyKSTKBIKZMQMAMQ-XFXZXTDPSA-N
MW244.29 g/mol
LogP1.12
Rot. Bonds2

About (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one

(3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one (PubChem CID 6449086) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one.

Molecular Properties

Compound Name(3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
PubChem CID6449086
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
SMILESCc1ccc(C(=O)/C=C2\NCCN(C)C2=O)cc1
InChIInChI=1S/C14H16N2O2/c1-10-3-5-11(6-4-10)13(17)9-12-14(18)16(2)8-7-15-12/h3-6,9,15H,7-8H2,1-2H3/b12-9-
InChIKeyKSTKBIKZMQMAMQ-XFXZXTDPSA-N
XLogP1.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one
CID 10444517
(2E)-2-(1-methylimidazolidin-2-ylidene)-1-(4-methylphenyl)ethanone
CID 11806109
(2E)-1-(4-chlorophenyl)-2-(1-methylimidazolidin-2-ylidene)ethanone
CID 10900643
(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 5292145
(3Z)-2-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]isoindol-1-one
CID 11832707
3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one
CID 2875892
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
1-(4-fluorophenyl)-3-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidine-2,5-dione
CID 171133678
1-methylimidazolidin-2-one;propan-2-one
CID 175161965
(2Z)-1-(4-methoxyphenyl)-2-(1-methyl-1,3-diazinan-2-ylidene)ethanone
CID 177488398
(3E)-3-[2-(4-chlorophenyl)-2-oxoethylidene]morpholin-2-one
CID 703021
(3E)-3-[1-[4-(aminomethyl)phenyl]ethylidene]-1-methylpiperazin-2-one;methane
CID 171653536

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
The IUPAC name of (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one (CID 6449086) is (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one.
What is the SMILES notation for (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
The canonical SMILES for (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one is Cc1ccc(C(=O)/C=C2\NCCN(C)C2=O)cc1.
What is the InChIKey of (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
The InChIKey is KSTKBIKZMQMAMQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-3-5-11(6-4-10)13(17)9-12-14(18)16(2)8-7-15-12/h3-6,9,15H,7-8H2,1-2H3/b12-9-.
What are the key properties of (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one?
(3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one has a molecular weight of 244.29 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethylidene]piperazin-2-one is sourced from PubChem (CID 6449086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).