(3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione

C13H14N2O2 — CID 71964253

IUPAC(3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione
SMILESCc1ccc(C=C2NC(=O)[C@H](C)NC2=O)cc1
InChIInChI=1S/C13H14N2O2/c1-8-3-5-10(6-4-8)7-11-13(17)14-9(2)12(16)15-11/h3-7,9H,1-2H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyIDOBWAUYSIECOT-VIFPVBQESA-N
MW230.27 g/mol
LogP0.97
Rot. Bonds1

About (3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione

(3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione (PubChem CID 71964253) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione
PubChem CID71964253
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione
SMILESCc1ccc(C=C2NC(=O)[C@H](C)NC2=O)cc1
InChIInChI=1S/C13H14N2O2/c1-8-3-5-10(6-4-8)7-11-13(17)14-9(2)12(16)15-11/h3-7,9H,1-2H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyIDOBWAUYSIECOT-VIFPVBQESA-N
XLogP0.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R)-3-[(4-methoxyphenyl)methylidene]-6-methylpiperazine-2,5-dione
CID 905014
(5Z)-5-[(4-methylphenyl)methylidene]imidazolidine-2,4-dione
CID 697033
3,6-dimethyl-3,4-dihydro-1H-quinoxalin-2-one
CID 11571880
(3Z,6S)-3-benzylidene-6-(3-methylbutyl)piperazine-2,5-dione
CID 171355020
(4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-1H-imidazol-5-one
CID 137309259
(3S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione
CID 162962163
2-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-yl]acetic acid
CID 67866803
(5E)-5-[[4-(4-methylphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71570691
(1S,3Z,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 98044495
3-methyl-6-methylidenepiperazine-2,5-dione
CID 45117239
2-methyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carbaldehyde
CID 83483766
3-[(4-hydroxyphenyl)methylidene]-6-[(4-methoxyphenyl)methylamino]piperazine-2,5-dione
CID 67614037

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione (CID 71964253) is (3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione is Cc1ccc(C=C2NC(=O)[C@H](C)NC2=O)cc1.
What is the InChIKey of (3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione?
The InChIKey is IDOBWAUYSIECOT-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-3-5-10(6-4-8)7-11-13(17)14-9(2)12(16)15-11/h3-7,9H,1-2H3,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione?
(3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione has a molecular weight of 230.27 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-[(4-methylphenyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 71964253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).