5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione

C14H18N2O3 — CID 116856067

IUPAC5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione
SMILESCOc1cc(C)c(C2CNC(=O)C(=O)N2)c(C)c1C
InChIInChI=1S/C14H18N2O3/c1-7-5-11(19-4)8(2)9(3)12(7)10-6-15-13(17)14(18)16-10/h5,10H,6H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyNZVJQSZDSCEDFD-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.91
Rot. Bonds2

About 5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione

5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione (PubChem CID 116856067) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione.

Molecular Properties

Compound Name5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione
PubChem CID116856067
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione
SMILESCOc1cc(C)c(C2CNC(=O)C(=O)N2)c(C)c1C
InChIInChI=1S/C14H18N2O3/c1-7-5-11(19-4)8(2)9(3)12(7)10-6-15-13(17)14(18)16-10/h5,10H,6H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyNZVJQSZDSCEDFD-UHFFFAOYSA-N
XLogP0.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione?
The IUPAC name of 5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione (CID 116856067) is 5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione.
What is the SMILES notation for 5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione?
The canonical SMILES for 5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione is COc1cc(C)c(C2CNC(=O)C(=O)N2)c(C)c1C.
What is the InChIKey of 5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione?
The InChIKey is NZVJQSZDSCEDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-7-5-11(19-4)8(2)9(3)12(7)10-6-15-13(17)14(18)16-10/h5,10H,6H2,1-4H3,(H,15,17)(H,16,18).
What are the key properties of 5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione?
5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione has a molecular weight of 262.31 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-2,3,6-trimethylphenyl)piperazine-2,3-dione is sourced from PubChem (CID 116856067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).