6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione

C12H18N2O2 — CID 106225041

IUPAC6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione
SMILESC#CC(CCC)N1C(=O)CNC(=O)C1CC
InChIInChI=1S/C12H18N2O2/c1-4-7-9(5-2)14-10(6-3)12(16)13-8-11(14)15/h2,9-10H,4,6-8H2,1,3H3,(H,13,16)
InChIKeyLAZNZLIRYZJGKK-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.53
Rot. Bonds4

About 6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione

6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione (PubChem CID 106225041) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione
PubChem CID106225041
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione
SMILESC#CC(CCC)N1C(=O)CNC(=O)C1CC
InChIInChI=1S/C12H18N2O2/c1-4-7-9(5-2)14-10(6-3)12(16)13-8-11(14)15/h2,9-10H,4,6-8H2,1,3H3,(H,13,16)
InChIKeyLAZNZLIRYZJGKK-UHFFFAOYSA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-ethyl-1-hex-1-yn-3-ylpiperazine-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

6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione
CID 106225066
6-ethyl-1-hex-1-yn-3-yl-3-propylpiperazine-2,5-dione
CID 106224989
1-(3,3-dimethylbutan-2-yl)-6-ethylpiperazine-2,5-dione
CID 104830226
8-ethyl-9-pent-1-yn-3-yl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 106224869
3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 106225032
3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106226628
1-ethyl-6-propylpiperazine-2,5-dione
CID 64881606
6-ethyl-1-[(1-methylpiperidin-4-yl)methyl]piperazine-2,5-dione
CID 64967045
3-bromo-1-hex-1-yn-3-ylpiperidin-2-one
CID 106223844
6-ethyl-1-(2-methylsulfanylethyl)piperazine-2,5-dione
CID 64971596
1-hexan-3-yl-6-phenylpiperazine-2,5-dione
CID 64969117
3-cyclopropyl-6-ethyl-1-pentan-2-ylpiperazine-2,5-dione
CID 64957333

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione?
The IUPAC name of 6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione (CID 106225041) is 6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione.
What is the SMILES notation for 6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione?
The canonical SMILES for 6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione is C#CC(CCC)N1C(=O)CNC(=O)C1CC.
What is the InChIKey of 6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione?
The InChIKey is LAZNZLIRYZJGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-7-9(5-2)14-10(6-3)12(16)13-8-11(14)15/h2,9-10H,4,6-8H2,1,3H3,(H,13,16).
What are the key properties of 6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione?
6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione has a molecular weight of 222.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 106225041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).