3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione

C16H20N2O3 — CID 66073622

IUPAC3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione
SMILESCCC(C(=O)c1ccccc1)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C16H20N2O3/c1-4-12(14(20)11-8-6-5-7-9-11)18-10-13(19)17-15(21)16(18,2)3/h5-9,12H,4,10H2,1-3H3,(H,17,19,21)
InChIKeyJGXRNBNYZITZGU-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.38
Rot. Bonds4

About 3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione

3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione (PubChem CID 66073622) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione
PubChem CID66073622
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione
SMILESCCC(C(=O)c1ccccc1)N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C16H20N2O3/c1-4-12(14(20)11-8-6-5-7-9-11)18-10-13(19)17-15(21)16(18,2)3/h5-9,12H,4,10H2,1-3H3,(H,17,19,21)
InChIKeyJGXRNBNYZITZGU-UHFFFAOYSA-N
XLogP1.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.38
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 3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione?
The IUPAC name of 3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione (CID 66073622) is 3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione?
The canonical SMILES for 3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione is CCC(C(=O)c1ccccc1)N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione?
The InChIKey is JGXRNBNYZITZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-12(14(20)11-8-6-5-7-9-11)18-10-13(19)17-15(21)16(18,2)3/h5-9,12H,4,10H2,1-3H3,(H,17,19,21).
What are the key properties of 3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione?
3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione has a molecular weight of 288.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(1-oxo-1-phenylbutan-2-yl)piperazine-2,6-dione is sourced from PubChem (CID 66073622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).