1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione

C14H20N2O2 — CID 114420556

IUPAC1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione
SMILESC#CC(C)N1CC(=O)NC(C2CCCCC2)C1=O
InChIInChI=1S/C14H20N2O2/c1-3-10(2)16-9-12(17)15-13(14(16)18)11-7-5-4-6-8-11/h1,10-11,13H,4-9H2,2H3,(H,15,17)
InChIKeyYNXLJZWMSFOWGP-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.92
Rot. Bonds2

About 1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione

1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione (PubChem CID 114420556) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione
PubChem CID114420556
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione
SMILESC#CC(C)N1CC(=O)NC(C2CCCCC2)C1=O
InChIInChI=1S/C14H20N2O2/c1-3-10(2)16-9-12(17)15-13(14(16)18)11-7-5-4-6-8-11/h1,10-11,13H,4-9H2,2H3,(H,15,17)
InChIKeyYNXLJZWMSFOWGP-UHFFFAOYSA-N
XLogP0.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

1-but-3-yn-2-yl-3-methylpiperazine-2,5-dione
CID 114420528
1-but-3-yn-2-yl-3-cyclohexyl-6-methylpiperazine-2,5-dione
CID 114420569
3-cyclopropyl-1-propan-2-ylpiperazine-2,5-dione
CID 64879421
3-cyclohexyl-1-(1-cyclopropylbutan-2-yl)piperazine-2,5-dione
CID 64971924
3-cyclopropyl-1-(3-methylbutan-2-yl)piperazine-2,5-dione
CID 64959665
3-cyclohexyl-1-(1-thiophen-2-ylethyl)piperazine-2,5-dione
CID 64963749
3-cyclohexyl-1-prop-2-ynylpiperazine-2,5-dione
CID 64963666
3-cyclopropyl-1-pentan-3-ylpiperazine-2,5-dione
CID 64958301
1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione
CID 114420582
3-cyclohexyl-7-methyl-1-propan-2-yl-1,4-diazepane-2,5-dione
CID 64884024
3-cyclohexyl-1-(4-methylpentyl)piperazine-2,5-dione
CID 64970548
3-cyclohexyl-1-pentan-2-yl-1,4-diazepane-2,5-dione
CID 64957202

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione?
The IUPAC name of 1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione (CID 114420556) is 1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione.
What is the SMILES notation for 1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione?
The canonical SMILES for 1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione is C#CC(C)N1CC(=O)NC(C2CCCCC2)C1=O.
What is the InChIKey of 1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione?
The InChIKey is YNXLJZWMSFOWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-10(2)16-9-12(17)15-13(14(16)18)11-7-5-4-6-8-11/h1,10-11,13H,4-9H2,2H3,(H,15,17).
What are the key properties of 1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione?
1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione has a molecular weight of 248.33 g/mol, XLogP of 0.92, 2 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-cyclohexylpiperazine-2,5-dione is sourced from PubChem (CID 114420556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).