1-octylpiperazine-2,3-dione

C12H22N2O2 — CID 3042435

IUPAC1-octylpiperazine-2,3-dione
SMILESCCCCCCCCN1CCNC(=O)C1=O
InChIInChI=1S/C12H22N2O2/c1-2-3-4-5-6-7-9-14-10-8-13-11(15)12(14)16/h2-10H2,1H3,(H,13,15)
InChIKeySYCQYAAXEDJTGZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.31
Rot. Bonds7

About 1-octylpiperazine-2,3-dione

1-octylpiperazine-2,3-dione (PubChem CID 3042435) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-octylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-octylpiperazine-2,3-dione
PubChem CID3042435
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-octylpiperazine-2,3-dione
SMILESCCCCCCCCN1CCNC(=O)C1=O
InChIInChI=1S/C12H22N2O2/c1-2-3-4-5-6-7-9-14-10-8-13-11(15)12(14)16/h2-10H2,1H3,(H,13,15)
InChIKeySYCQYAAXEDJTGZ-UHFFFAOYSA-N
XLogP1.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-octylpiperazine-2,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-octylpiperazine-2,3-dione?
The IUPAC name of 1-octylpiperazine-2,3-dione (CID 3042435) is 1-octylpiperazine-2,3-dione.
What is the SMILES notation for 1-octylpiperazine-2,3-dione?
The canonical SMILES for 1-octylpiperazine-2,3-dione is CCCCCCCCN1CCNC(=O)C1=O.
What is the InChIKey of 1-octylpiperazine-2,3-dione?
The InChIKey is SYCQYAAXEDJTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-2-3-4-5-6-7-9-14-10-8-13-11(15)12(14)16/h2-10H2,1H3,(H,13,15).
What are the key properties of 1-octylpiperazine-2,3-dione?
1-octylpiperazine-2,3-dione has a molecular weight of 226.32 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylpiperazine-2,3-dione is sourced from PubChem (CID 3042435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).