1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione

C13H20N2O2 — CID 114420520

IUPAC1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione
SMILESC#CC(C)N1C(=O)C(CC)(CC)NC(=O)C1C
InChIInChI=1S/C13H20N2O2/c1-6-9(4)15-10(5)11(16)14-13(7-2,8-3)12(15)17/h1,9-10H,7-8H2,2-5H3,(H,14,16)
InChIKeyQDTJXPUOZHUHSP-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.91
Rot. Bonds3

About 1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione

1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione (PubChem CID 114420520) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione
PubChem CID114420520
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione
SMILESC#CC(C)N1C(=O)C(CC)(CC)NC(=O)C1C
InChIInChI=1S/C13H20N2O2/c1-6-9(4)15-10(5)11(16)14-13(7-2,8-3)12(15)17/h1,9-10H,7-8H2,2-5H3,(H,14,16)
InChIKeyQDTJXPUOZHUHSP-UHFFFAOYSA-N
XLogP0.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-diethyl-1-(3-ethylpentan-2-yl)-6-methylpiperazine-2,5-dione
CID 64971742
3,3-diethyl-6-methyl-1-(1-methylsulfonylpropan-2-yl)piperazine-2,5-dione
CID 64973042
3,3-diethyl-6-methyl-1-octan-2-ylpiperazine-2,5-dione
CID 64965106
3,3-diethyl-6-methyl-1-(1-thiophen-3-ylethyl)piperazine-2,5-dione
CID 64969533
3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione
CID 114160170
3,3-diethyl-6-methyl-1-prop-2-enylpiperazine-2,5-dione
CID 64884818
1-cyclopropyl-3,3-diethyl-6-methylpiperazine-2,5-dione
CID 64958476
3,3-diethyl-6-methyl-1-[(2-methylcyclopropyl)methyl]piperazine-2,5-dione
CID 113464217
3,3-diethyl-6-methyl-1-(1-methylcyclopropyl)piperazine-2,5-dione
CID 113486061
1-but-3-yn-2-yl-3-cyclohexyl-6-methylpiperazine-2,5-dione
CID 114420569
3,3-diethyl-1-hexan-3-yl-6-propan-2-ylpiperazine-2,5-dione
CID 64968418
3,3-diethyl-1-(2-methoxyethyl)-6-methylpiperazine-2,5-dione
CID 64884815

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione?
The IUPAC name of 1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione (CID 114420520) is 1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione?
The canonical SMILES for 1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione is C#CC(C)N1C(=O)C(CC)(CC)NC(=O)C1C.
What is the InChIKey of 1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione?
The InChIKey is QDTJXPUOZHUHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-6-9(4)15-10(5)11(16)14-13(7-2,8-3)12(15)17/h1,9-10H,7-8H2,2-5H3,(H,14,16).
What are the key properties of 1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione?
1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione has a molecular weight of 236.31 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yl-3,3-diethyl-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 114420520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).