3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione

C16H26N2O2 — CID 116645652

IUPAC3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC#CCCN1C(=O)C(CC)(CC)NC(=O)C1C(C)C
InChIInChI=1S/C16H26N2O2/c1-6-9-10-11-18-13(12(4)5)14(19)17-16(7-2,8-3)15(18)20/h12-13H,7-8,10-11H2,1-5H3,(H,17,19)
InChIKeyVJZPTUUIWMWAAV-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.94
Rot. Bonds5

About 3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione

3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 116645652) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID116645652
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCC#CCCN1C(=O)C(CC)(CC)NC(=O)C1C(C)C
InChIInChI=1S/C16H26N2O2/c1-6-9-10-11-18-13(12(4)5)14(19)17-16(7-2,8-3)15(18)20/h12-13H,7-8,10-11H2,1-5H3,(H,17,19)
InChIKeyVJZPTUUIWMWAAV-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 3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione with MolForge

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Related Compounds

3,3-diethyl-1-(4-methoxybutyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64967457
1-(2,2-dimethylbutyl)-3,3-diethyl-6-propan-2-ylpiperazine-2,5-dione
CID 103465427
3-butan-2-yl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione
CID 116645603
1-tert-butyl-3,3-diethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64955313
1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64972499
3-ethyl-3-methyl-1-(3-methylbutyl)-6-propan-2-ylpiperazine-2,5-dione
CID 64901390
3,3-diethyl-6-propan-2-yl-1-(1,3-thiazol-5-ylmethyl)piperazine-2,5-dione
CID 115979721
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-6-propan-2-yl-1-prop-2-ynylpiperazine-2,5-dione
CID 64963630
6-butan-2-yl-1-(cyclopropylmethyl)-3,3-diethylpiperazine-2,5-dione
CID 64885975
1-(1-ethoxypropan-2-yl)-3,3-diethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64967399

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione (CID 116645652) is 3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione is CC#CCCN1C(=O)C(CC)(CC)NC(=O)C1C(C)C.
What is the InChIKey of 3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is VJZPTUUIWMWAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-6-9-10-11-18-13(12(4)5)14(19)17-16(7-2,8-3)15(18)20/h12-13H,7-8,10-11H2,1-5H3,(H,17,19).
What are the key properties of 3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione?
3,3-diethyl-1-pent-3-ynyl-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 3,3-diethyl-1-pent-3-ynyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 116645652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).