3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione

C12H18N2O2 — CID 64972480

IUPAC3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione
SMILESC#CC(C)(C)N1C(=O)C(CC)NC(=O)C1C
InChIInChI=1S/C12H18N2O2/c1-6-9-11(16)14(12(4,5)7-2)8(3)10(15)13-9/h2,8-9H,6H2,1,3-5H3,(H,13,15)
InChIKeyHGVCUWWCBYQDMM-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.52
Rot. Bonds2

About 3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione

3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione (PubChem CID 64972480) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione
PubChem CID64972480
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione
SMILESC#CC(C)(C)N1C(=O)C(CC)NC(=O)C1C
InChIInChI=1S/C12H18N2O2/c1-6-9-11(16)14(12(4,5)7-2)8(3)10(15)13-9/h2,8-9H,6H2,1,3-5H3,(H,13,15)
InChIKeyHGVCUWWCBYQDMM-UHFFFAOYSA-N
XLogP0.52
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 ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione with MolForge

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Related Compounds

3-ethyl-6-methyl-1-(2,2,2-trifluoroethyl)piperazine-2,5-dione
CID 64902587
1-(4-tert-butylphenyl)-3-ethyl-6-methylpiperazine-2,5-dione
CID 64956453
3-cyclopropyl-6-ethyl-3-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione
CID 64972432
1-(3-ethylpentan-3-yl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 65043356
1-cyclopentyl-3-ethyl-6-methylpiperazine-2,5-dione
CID 64958453
3-ethyl-6-methyl-1-(4-methylcyclohexyl)piperazine-2,5-dione
CID 64958926
3-ethyl-6-methyl-1-(4-propan-2-yloxybutyl)piperazine-2,5-dione
CID 106009140
3-ethyl-6-methyl-1-(2-methylprop-2-enyl)piperazine-2,5-dione
CID 114619332
3-ethyl-6-methyl-1-[(2,4,6-trimethylphenyl)methyl]piperazine-2,5-dione
CID 64902972
3-ethyl-6-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine-2,5-dione
CID 106733546
1-but-3-ynyl-3,6-diethylpiperazine-2,5-dione
CID 64972522
1-tert-butyl-6-ethyl-3-propylpiperazine-2,5-dione
CID 64955942

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione?
The IUPAC name of 3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione (CID 64972480) is 3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione?
The canonical SMILES for 3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione is C#CC(C)(C)N1C(=O)C(CC)NC(=O)C1C.
What is the InChIKey of 3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione?
The InChIKey is HGVCUWWCBYQDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-6-9-11(16)14(12(4,5)7-2)8(3)10(15)13-9/h2,8-9H,6H2,1,3-5H3,(H,13,15).
What are the key properties of 3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione?
3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione has a molecular weight of 222.29 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-1-(2-methylbut-3-yn-2-yl)piperazine-2,5-dione is sourced from PubChem (CID 64972480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).