3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione

C16H26N2O2 — CID 106225032

IUPAC3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESC#CC(CCC)N1C(=O)C(C)(CC)NC(=O)C1C(C)C
InChIInChI=1S/C16H26N2O2/c1-7-10-12(8-2)18-13(11(4)5)14(19)17-16(6,9-3)15(18)20/h2,11-13H,7,9-10H2,1,3-6H3,(H,17,19)
InChIKeyCKXADQKALOVYKJ-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.94
Rot. Bonds5

About 3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione

3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 106225032) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID106225032
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
SMILESC#CC(CCC)N1C(=O)C(C)(CC)NC(=O)C1C(C)C
InChIInChI=1S/C16H26N2O2/c1-7-10-12(8-2)18-13(11(4)5)14(19)17-16(6,9-3)15(18)20/h2,11-13H,7,9-10H2,1,3-6H3,(H,17,19)
InChIKeyCKXADQKALOVYKJ-UHFFFAOYSA-N
XLogP1.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

3-ethyl-3-methyl-1-(4-methylpentan-2-yl)-6-propan-2-ylpiperazine-2,5-dione
CID 64960140
1-(1-cyclopropylethyl)-3-ethyl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64960516
1-(dicyclopropylmethyl)-3-ethyl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64965656
3-ethyl-3-methyl-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione
CID 64963630
3-ethyl-3-methyl-1-(3-methylbutyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64901390
1-(2,2-dimethylpropyl)-3-ethyl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
CID 64964468
3-ethyl-3-methyl-6-propan-2-yl-1-[1-(1,3-thiazol-2-yl)ethyl]piperazine-2,5-dione
CID 64973282
3-ethyl-3-methyl-1-(5-methylhexyl)-6-propan-2-ylpiperazine-2,5-dione
CID 115327146
3,3-diethyl-1-hexan-3-yl-6-propan-2-ylpiperazine-2,5-dione
CID 64968418
3-ethyl-3-methyl-1-(1-methylcyclohexyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64968189
3-ethyl-3,6-dimethyl-1-octan-2-ylpiperazine-2,5-dione
CID 64965046
3,6-diethyl-3-methyl-1-(3-methylbutan-2-yl)piperazine-2,5-dione
CID 64959773

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione (CID 106225032) is 3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione is C#CC(CCC)N1C(=O)C(C)(CC)NC(=O)C1C(C)C.
What is the InChIKey of 3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is CKXADQKALOVYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-7-10-12(8-2)18-13(11(4)5)14(19)17-16(6,9-3)15(18)20/h2,11-13H,7,9-10H2,1,3-6H3,(H,17,19).
What are the key properties of 3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione?
3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione has a molecular weight of 278.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hex-1-yn-3-yl-3-methyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 106225032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).