3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione

C17H20N2O2 — CID 106222095

IUPAC3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione
SMILESC#CCCCN1C(=O)C(C)(C)NC(=O)C1c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-4-5-9-12-19-14(13-10-7-6-8-11-13)15(20)18-17(2,3)16(19)21/h1,6-8,10-11,14H,5,9,12H2,2-3H3,(H,18,20)
InChIKeyLESZKICGMMHQMP-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.88
Rot. Bonds4

About 3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione

3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione (PubChem CID 106222095) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione
PubChem CID106222095
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione
SMILESC#CCCCN1C(=O)C(C)(C)NC(=O)C1c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-4-5-9-12-19-14(13-10-7-6-8-11-13)15(20)18-17(2,3)16(19)21/h1,6-8,10-11,14H,5,9,12H2,2-3H3,(H,18,20)
InChIKeyLESZKICGMMHQMP-UHFFFAOYSA-N
XLogP1.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione with MolForge

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Related Compounds

1-but-3-yn-2-yl-3,3-dimethyl-6-phenylpiperazine-2,5-dione
CID 114420529
1-but-3-ynyl-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
CID 64972499
3-cyclopropyl-1-(2-fluoroethyl)-3-methyl-6-phenylpiperazine-2,5-dione
CID 80696289
3,3-diethyl-1-(2-fluoroethyl)-6-phenylpiperazine-2,5-dione
CID 80696421
3-ethyl-3,6-dimethyl-1-pent-4-ynylpiperazine-2,5-dione
CID 114160161
3,3-diethyl-6-methyl-1-pent-4-ynylpiperazine-2,5-dione
CID 114160170
3-methyl-1-pent-4-ynyl-3-phenyl-1,4-diazepane-2,5-dione
CID 106222106
1-benzyl-6-ethyl-3,3-dimethylpiperazine-2,5-dione
CID 64873816
3,3,6-trimethyl-1-(3-phenylbutyl)piperazine-2,5-dione
CID 64970120
1-(4-methoxybutyl)-3-methyl-6-phenylpiperazine-2,5-dione
CID 64967402
ethyl 2-methyl-1,1-dioxo-6-pent-4-ynyl-3-phenyl-3H-1,2,6-thiadiazine-4-carboxylate
CID 156831318
1-benzyl-3,3-dimethyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 12032341

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione (CID 106222095) is 3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione is C#CCCCN1C(=O)C(C)(C)NC(=O)C1c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione?
The InChIKey is LESZKICGMMHQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-5-9-12-19-14(13-10-7-6-8-11-13)15(20)18-17(2,3)16(19)21/h1,6-8,10-11,14H,5,9,12H2,2-3H3,(H,18,20).
What are the key properties of 3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione?
3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione has a molecular weight of 284.36 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pent-4-ynyl-6-phenylpiperazine-2,5-dione is sourced from PubChem (CID 106222095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).