3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione

C14H22N2O2 — CID 113478319

IUPAC3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione
SMILESC#CCC(CC)N1CC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C14H22N2O2/c1-5-8-11(7-3)16-9-12(17)15-13(14(16)18)10(4)6-2/h1,10-11,13H,6-9H2,2-4H3,(H,15,17)
InChIKeyFPGGUEPYVSOYJU-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.16
Rot. Bonds5

About 3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione

3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione (PubChem CID 113478319) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione
PubChem CID113478319
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione
SMILESC#CCC(CC)N1CC(=O)NC(C(C)CC)C1=O
InChIInChI=1S/C14H22N2O2/c1-5-8-11(7-3)16-9-12(17)15-13(14(16)18)10(4)6-2/h1,10-11,13H,6-9H2,2-4H3,(H,15,17)
InChIKeyFPGGUEPYVSOYJU-UHFFFAOYSA-N
XLogP1.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

3-butan-2-yl-1-but-3-ynylpiperazine-2,5-dione
CID 64972451
3-butan-2-yl-1-(1-cyclopentylethyl)piperazine-2,5-dione
CID 64972207
3-butan-2-yl-1-methylpiperazine-2,5-dione
CID 64880533
1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione
CID 113478318
3-butan-2-yl-1-[1-(furan-2-yl)ethyl]piperazine-2,5-dione
CID 64961132
3-butan-2-yl-1-(2-fluoroethyl)piperazine-2,5-dione
CID 80697451
3-butan-2-yl-1-[1-(2-fluorophenyl)ethyl]piperazine-2,5-dione
CID 64966056
3-butan-2-yl-1-pentylpiperazine-2,5-dione
CID 64881502
3-butan-2-yl-1-(2-methylbutan-2-yl)piperazine-2,5-dione
CID 64958198
3-butan-2-yl-1-(3,3-dimethylbutan-2-yl)-1,4-diazepane-2,5-dione
CID 104830298
3-butan-2-yl-1-(2-methoxyethyl)piperazine-2,5-dione
CID 64881503
3-cyclopropyl-1-pentan-3-ylpiperazine-2,5-dione
CID 64958301

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione (CID 113478319) is 3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione is C#CCC(CC)N1CC(=O)NC(C(C)CC)C1=O.
What is the InChIKey of 3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione?
The InChIKey is FPGGUEPYVSOYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-5-8-11(7-3)16-9-12(17)15-13(14(16)18)10(4)6-2/h1,10-11,13H,6-9H2,2-4H3,(H,15,17).
What are the key properties of 3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione?
3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione has a molecular weight of 250.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-hex-5-yn-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 113478319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).