3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione

C14H16N2O3 — CID 116691840

IUPAC3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1CCC(=O)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-10-14(19)15-13(18)9-16(10)8-7-12(17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18,19)
InChIKeyKOQBHLGRBJLRSZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.61
Rot. Bonds4

About 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione

3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione (PubChem CID 116691840) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione
PubChem CID116691840
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1CCC(=O)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-10-14(19)15-13(18)9-16(10)8-7-12(17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18,19)
InChIKeyKOQBHLGRBJLRSZ-UHFFFAOYSA-N
XLogP0.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione (CID 116691840) is 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione is CC1C(=O)NC(=O)CN1CCC(=O)c1ccccc1.
What is the InChIKey of 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione?
The InChIKey is KOQBHLGRBJLRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-14(19)15-13(18)9-16(10)8-7-12(17)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,18,19).
What are the key properties of 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione?
3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione has a molecular weight of 260.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-oxo-3-phenylpropyl)piperazine-2,6-dione is sourced from PubChem (CID 116691840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).