6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione

C14H14N2O2 — CID 64963667

IUPAC6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione
SMILESC#CCN1C(=O)C(c2ccccc2)NC(=O)C1C
InChIInChI=1S/C14H14N2O2/c1-3-9-16-10(2)13(17)15-12(14(16)18)11-7-5-4-6-8-11/h1,4-8,10,12H,9H2,2H3,(H,15,17)
InChIKeyCKLTUSIGGHKJRE-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.71
Rot. Bonds2

About 6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione

6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione (PubChem CID 64963667) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione.

Molecular Properties

Compound Name6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione
PubChem CID64963667
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione
SMILESC#CCN1C(=O)C(c2ccccc2)NC(=O)C1C
InChIInChI=1S/C14H14N2O2/c1-3-9-16-10(2)13(17)15-12(14(16)18)11-7-5-4-6-8-11/h1,4-8,10,12H,9H2,2H3,(H,15,17)
InChIKeyCKLTUSIGGHKJRE-UHFFFAOYSA-N
XLogP0.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.71
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 6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione?
The IUPAC name of 6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione (CID 64963667) is 6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione.
What is the SMILES notation for 6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione?
The canonical SMILES for 6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione is C#CCN1C(=O)C(c2ccccc2)NC(=O)C1C.
What is the InChIKey of 6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione?
The InChIKey is CKLTUSIGGHKJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-3-9-16-10(2)13(17)15-12(14(16)18)11-7-5-4-6-8-11/h1,4-8,10,12H,9H2,2H3,(H,15,17).
What are the key properties of 6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione?
6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione has a molecular weight of 242.28 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-phenyl-1-prop-2-ynylpiperazine-2,5-dione is sourced from PubChem (CID 64963667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).