1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione

C13H16N2O2 — CID 66062258

IUPAC1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione
SMILESCc1ccc(C)c(CN2C(=O)CNCC2=O)c1
InChIInChI=1S/C13H16N2O2/c1-9-3-4-10(2)11(5-9)8-15-12(16)6-14-7-13(15)17/h3-5,14H,6-8H2,1-2H3
InChIKeyHYRSYXCDBAVMAN-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.76
Rot. Bonds2

About 1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione

1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione (PubChem CID 66062258) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione
PubChem CID66062258
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione
SMILESCc1ccc(C)c(CN2C(=O)CNCC2=O)c1
InChIInChI=1S/C13H16N2O2/c1-9-3-4-10(2)11(5-9)8-15-12(16)6-14-7-13(15)17/h3-5,14H,6-8H2,1-2H3
InChIKeyHYRSYXCDBAVMAN-UHFFFAOYSA-N
XLogP0.76
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione (CID 66062258) is 1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione is Cc1ccc(C)c(CN2C(=O)CNCC2=O)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione?
The InChIKey is HYRSYXCDBAVMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-3-4-10(2)11(5-9)8-15-12(16)6-14-7-13(15)17/h3-5,14H,6-8H2,1-2H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione?
1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione has a molecular weight of 232.28 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 66062258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).