1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione

C16H18N2O2 — CID 114420529

IUPAC1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione
SMILESC#CC(C)N1C(=O)C(C)(C)NC(=O)C1c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-5-11(2)18-13(12-9-7-6-8-10-12)14(19)17-16(3,4)15(18)20/h1,6-11,13H,2-4H3,(H,17,19)
InChIKeyRYPLWZYQLLZDTN-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.49
Rot. Bonds2

About 1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione

1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione (PubChem CID 114420529) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione
PubChem CID114420529
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione
SMILESC#CC(C)N1C(=O)C(C)(C)NC(=O)C1c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-5-11(2)18-13(12-9-7-6-8-10-12)14(19)17-16(3,4)15(18)20/h1,6-11,13H,2-4H3,(H,17,19)
InChIKeyRYPLWZYQLLZDTN-UHFFFAOYSA-N
XLogP1.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione?
The IUPAC name of 1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione (CID 114420529) is 1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione.
What is the SMILES notation for 1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione?
The canonical SMILES for 1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione is C#CC(C)N1C(=O)C(C)(C)NC(=O)C1c1ccccc1.
What is the InChIKey of 1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione?
The InChIKey is RYPLWZYQLLZDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-5-11(2)18-13(12-9-7-6-8-10-12)14(19)17-16(3,4)15(18)20/h1,6-11,13H,2-4H3,(H,17,19).
What are the key properties of 1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione?
1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione has a molecular weight of 270.33 g/mol, XLogP of 1.49, 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-3,3-dimethyl-6-phenylpiperazine-2,5-dione is sourced from PubChem (CID 114420529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).