3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione

C13H20N2O2 — CID 114160161

IUPAC3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione
SMILESC#CCCCN1C(=O)C(C)(CC)NC(=O)C1C
InChIInChI=1S/C13H20N2O2/c1-5-7-8-9-15-10(3)11(16)14-13(4,6-2)12(15)17/h1,10H,6-9H2,2-4H3,(H,14,16)
InChIKeyWDSGOBKCSSUVSV-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.92
Rot. Bonds4

About 3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione

3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione (PubChem CID 114160161) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione
PubChem CID114160161
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione
SMILESC#CCCCN1C(=O)C(C)(CC)NC(=O)C1C
InChIInChI=1S/C13H20N2O2/c1-5-7-8-9-15-10(3)11(16)14-13(4,6-2)12(15)17/h1,10H,6-9H2,2-4H3,(H,14,16)
InChIKeyWDSGOBKCSSUVSV-UHFFFAOYSA-N
XLogP0.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione
CID 114160170
1-(3,3-dimethylbutyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64887569
9-hex-5-ynyl-8-methyl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 106210771
3-ethyl-3,6-dimethyl-1-(2-propylsulfonylethyl)piperazine-2,5-dione
CID 106733595
1-(2,2-dimethylpropyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64963887
3-ethyl-3,6-dimethyl-1-[(1-methylcyclopentyl)methyl]piperazine-2,5-dione
CID 64971349
3-ethyl-3,6-dimethyl-1-[2-(4-methylcyclohexyl)ethyl]piperazine-2,5-dione
CID 64972263
1-[(E)-but-2-enyl]-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 107898302
3-ethyl-3,6-dimethyl-1-(2-methylbutyl)piperazine-2,5-dione
CID 64885851
1-(cyclobutylmethyl)-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 64960278
3-ethyl-3,6-dimethyl-1-[2-(2-methylprop-2-enoxy)ethyl]piperazine-2,5-dione
CID 114469771
6-methyl-1-pent-4-ynylpiperazine-2,5-dione
CID 106222227

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione?
The IUPAC name of 3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione (CID 114160161) is 3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione?
The canonical SMILES for 3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione is C#CCCCN1C(=O)C(C)(CC)NC(=O)C1C.
What is the InChIKey of 3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione?
The InChIKey is WDSGOBKCSSUVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-7-8-9-15-10(3)11(16)14-13(4,6-2)12(15)17/h1,10H,6-9H2,2-4H3,(H,14,16).
What are the key properties of 3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione?
3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione has a molecular weight of 236.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione is sourced from PubChem (CID 114160161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).