6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione

C13H20N2O2 — CID 106225066

IUPAC6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione
SMILESC#CC(CCC)N1C(=O)C(C)NC(=O)C1CC
InChIInChI=1S/C13H20N2O2/c1-5-8-10(6-2)15-11(7-3)12(16)14-9(4)13(15)17/h2,9-11H,5,7-8H2,1,3-4H3,(H,14,16)
InChIKeyIVKLUTBCLRMTCY-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.91
Rot. Bonds4

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

6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione (PubChem CID 106225066) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione
PubChem CID106225066
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione
SMILESC#CC(CCC)N1C(=O)C(C)NC(=O)C1CC
InChIInChI=1S/C13H20N2O2/c1-5-8-10(6-2)15-11(7-3)12(16)14-9(4)13(15)17/h2,9-11H,5,7-8H2,1,3-4H3,(H,14,16)
InChIKeyIVKLUTBCLRMTCY-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
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-yl-3-methylpiperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

6-ethyl-1-hex-1-yn-3-yl-3-propylpiperazine-2,5-dione
CID 106224989
6-ethyl-1-hex-1-yn-3-ylpiperazine-2,5-dione
CID 106225041
6-ethyl-3-methyl-1-(1-thiophen-2-ylbutyl)piperazine-2,5-dione
CID 64966333
6-ethyl-3-methyl-1-pentylpiperazine-2,5-dione
CID 64874269
3-cyclopropyl-6-ethyl-1-pentan-2-ylpiperazine-2,5-dione
CID 64957333
3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 106225032
6-ethyl-1-(2-ethylhexyl)-3-methylpiperazine-2,5-dione
CID 64873285
3-hex-1-yn-3-yl-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 106226628
6-ethyl-3-methyl-1-(3-methyl-2-propan-2-ylbutyl)piperazine-2,5-dione
CID 102908625
1-(1-methoxypentan-2-yl)-3,6-dimethylpiperazine-2,5-dione
CID 64972792
6-ethyl-3-methyl-1-prop-2-enylpiperazine-2,5-dione
CID 64873287
8-ethyl-9-pent-1-yn-3-yl-6,9-diazaspiro[4.5]decane-7,10-dione
CID 106224869

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione?
The IUPAC name of 6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione (CID 106225066) is 6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione is C#CC(CCC)N1C(=O)C(C)NC(=O)C1CC.
What is the InChIKey of 6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione?
The InChIKey is IVKLUTBCLRMTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-8-10(6-2)15-11(7-3)12(16)14-9(4)13(15)17/h2,9-11H,5,7-8H2,1,3-4H3,(H,14,16).
What are the key properties of 6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione?
6-ethyl-1-hex-1-yn-3-yl-3-methylpiperazine-2,5-dione has a molecular weight of 236.31 g/mol, XLogP of 0.91, 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-yl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 106225066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).