5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione

C14H18N2O3 — CID 116856127

IUPAC5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione
SMILESCCOc1ccc(C2(C)CNC(=O)C(=O)N2)cc1C
InChIInChI=1S/C14H18N2O3/c1-4-19-11-6-5-10(7-9(11)2)14(3)8-15-12(17)13(18)16-14/h5-7H,4,8H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyHJJALVROXGMOIR-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.85
Rot. Bonds3

About 5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione

5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione (PubChem CID 116856127) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione
PubChem CID116856127
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione
SMILESCCOc1ccc(C2(C)CNC(=O)C(=O)N2)cc1C
InChIInChI=1S/C14H18N2O3/c1-4-19-11-6-5-10(7-9(11)2)14(3)8-15-12(17)13(18)16-14/h5-7H,4,8H2,1-3H3,(H,15,17)(H,16,18)
InChIKeyHJJALVROXGMOIR-UHFFFAOYSA-N
XLogP0.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethoxyphenyl)-5-methylpiperazine-2,3-dione
CID 116856099
5-(4-fluorophenyl)-5-methylpiperazine-2,3-dione
CID 116856092
1-(4-ethoxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 82286246
methyl 1-(4-ethoxy-3-methylphenyl)-2-methylcyclopropane-1-carboxylate
CID 116842967
1-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]propan-2-one
CID 116873822
5-ethyl-5-(4-methoxy-3-methylphenyl)imidazolidine-2,4-dione
CID 71683811
9,9-bis(4-ethoxy-3-methylphenyl)fluorene
CID 143337003
3-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]pyrrolidine
CID 116870870
1-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]ethanamine
CID 116869361
N-[[1-(4-ethoxy-3-methylphenyl)cyclopropyl]methyl]propan-2-amine
CID 112518586
methyl (4R)-4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885753
2-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]propanoic acid
CID 116872058

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione?
The IUPAC name of 5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione (CID 116856127) is 5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione.
What is the SMILES notation for 5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione?
The canonical SMILES for 5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione is CCOc1ccc(C2(C)CNC(=O)C(=O)N2)cc1C.
What is the InChIKey of 5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione?
The InChIKey is HJJALVROXGMOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-19-11-6-5-10(7-9(11)2)14(3)8-15-12(17)13(18)16-14/h5-7H,4,8H2,1-3H3,(H,15,17)(H,16,18).
What are the key properties of 5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione?
5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione has a molecular weight of 262.31 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-3-methylphenyl)-5-methylpiperazine-2,3-dione is sourced from PubChem (CID 116856127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).