3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione

C12H18N2O2 — CID 64972482

IUPAC3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione
SMILESC#CC(C)(C)N1CC(=O)NC(C)(CC)C1=O
InChIInChI=1S/C12H18N2O2/c1-6-11(3,4)14-8-9(15)13-12(5,7-2)10(14)16/h1H,7-8H2,2-5H3,(H,13,15)
InChIKeyRPRCFVFNXZKUFU-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.53
Rot. Bonds2

About 3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione

3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione (PubChem CID 64972482) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione
PubChem CID64972482
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione
SMILESC#CC(C)(C)N1CC(=O)NC(C)(CC)C1=O
InChIInChI=1S/C12H18N2O2/c1-6-11(3,4)14-8-9(15)13-12(5,7-2)10(14)16/h1H,7-8H2,2-5H3,(H,13,15)
InChIKeyRPRCFVFNXZKUFU-UHFFFAOYSA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-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

1-cyclooctyl-3-ethyl-3-methylpiperazine-2,5-dione
CID 64956879
3-ethyl-3-methyl-1-octylpiperazine-2,5-dione
CID 64882721
3-ethyl-3-methyl-1-(5,5,5-trifluoropentyl)piperazine-2,5-dione
CID 115522526
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64966734
3-ethyl-3-methyl-1-(4-methylpentyl)piperazine-2,5-dione
CID 64970582
3,3-diethyl-1-(2,4,4-trimethylpentan-2-yl)piperazine-2,5-dione
CID 64966952
3-ethyl-1-hex-5-ynyl-3-methyl-1,4-diazepane-2,5-dione
CID 106210859
3-ethyl-1-[(2-ethylphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 64973584
1-(3-ethoxypropyl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64958561
1-(2-methylbut-3-yn-2-yl)-3-(2-methylpropyl)piperazine-2,5-dione
CID 64972504
3,3-dimethyl-1-propylpiperazine-2,5-dione
CID 64881118
3-ethyl-3-methyl-1-(2-phenylcyclopropyl)piperazine-2,5-dione
CID 64967320

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione?
The IUPAC name of 3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione (CID 64972482) is 3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione?
The canonical SMILES for 3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione is C#CC(C)(C)N1CC(=O)NC(C)(CC)C1=O.
What is the InChIKey of 3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione?
The InChIKey is RPRCFVFNXZKUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-6-11(3,4)14-8-9(15)13-12(5,7-2)10(14)16/h1H,7-8H2,2-5H3,(H,13,15).
What are the key properties of 3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione?
3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione has a molecular weight of 222.29 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione is sourced from PubChem (CID 64972482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).