1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione

C17H20N2O2 — CID 114420572

IUPAC1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione
SMILESC#CC(C)N1C(=O)C(C(C)C)NC(=O)C1c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-5-12(4)19-15(13-9-7-6-8-10-13)16(20)18-14(11(2)3)17(19)21/h1,6-12,14-15H,2-4H3,(H,18,20)
InChIKeyAHIBOVYLJIWRLA-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.73
Rot. Bonds3

About 1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione

1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione (PubChem CID 114420572) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione
PubChem CID114420572
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione
SMILESC#CC(C)N1C(=O)C(C(C)C)NC(=O)C1c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-5-12(4)19-15(13-9-7-6-8-10-13)16(20)18-14(11(2)3)17(19)21/h1,6-12,14-15H,2-4H3,(H,18,20)
InChIKeyAHIBOVYLJIWRLA-UHFFFAOYSA-N
XLogP1.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.73
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-6-phenyl-3-propan-2-ylpiperazine-2,5-dione with MolForge

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Related Compounds

1-tert-butyl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione
CID 64955154
1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione
CID 114420529
6-methyl-1-(1-phenylpropan-2-yl)-3-propan-2-ylpiperazine-2,5-dione
CID 64970537
3-ethyl-1-pentan-2-yl-6-phenylpiperazine-2,5-dione
CID 64957262
6-methyl-1-[1-(2-methylphenyl)ethyl]-3-propan-2-ylpiperazine-2,5-dione
CID 64966064
1-[1-(furan-2-yl)ethyl]-3,6-di(propan-2-yl)piperazine-2,5-dione
CID 64960434
(3S,6S)-6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione
CID 139584922
1-phenyl-3-propan-2-ylpiperazine-2,5-dione
CID 64958767
3-(4-methylpentan-2-yl)-2-phenyl-5-propan-2-ylimidazolidin-4-one
CID 83248068
4-methyl-1-propan-2-yl-2,4-dihydro-1H-isoquinolin-3-one
CID 170015785
1-but-3-yn-2-yl-3-cyclopropyl-6-propan-2-ylpiperazine-2,5-dione
CID 114420582
1-cyclopentyl-3-methyl-6-phenylpiperazine-2,5-dione
CID 64958331

Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione (CID 114420572) is 1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione is C#CC(C)N1C(=O)C(C(C)C)NC(=O)C1c1ccccc1.
What is the InChIKey of 1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione?
The InChIKey is AHIBOVYLJIWRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-5-12(4)19-15(13-9-7-6-8-10-13)16(20)18-14(11(2)3)17(19)21/h1,6-12,14-15H,2-4H3,(H,18,20).
What are the key properties of 1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione?
1-but-3-yn-2-yl-6-phenyl-3-propan-2-ylpiperazine-2,5-dione has a molecular weight of 284.36 g/mol, XLogP of 1.73, 3 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-6-phenyl-3-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 114420572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).