3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione

C16H19N3O3 — CID 2877352

IUPAC3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCN(C(=O)c3ccccc3)CC2)C1=O
InChIInChI=1S/C16H19N3O3/c1-17-14(20)11-13(16(17)22)18-7-9-19(10-8-18)15(21)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyHKAMRVFRGGSXLI-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.20
Rot. Bonds2

About 3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione

3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione (PubChem CID 2877352) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione
PubChem CID2877352
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(N2CCN(C(=O)c3ccccc3)CC2)C1=O
InChIInChI=1S/C16H19N3O3/c1-17-14(20)11-13(16(17)22)18-7-9-19(10-8-18)15(21)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
InChIKeyHKAMRVFRGGSXLI-UHFFFAOYSA-N
XLogP0.20
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.20
H-Bond Donors ≤ 50
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-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione (CID 2877352) is 3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(N2CCN(C(=O)c3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione?
The InChIKey is HKAMRVFRGGSXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-17-14(20)11-13(16(17)22)18-7-9-19(10-8-18)15(21)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3.
What are the key properties of 3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione?
3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione has a molecular weight of 301.35 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylpiperazin-1-yl)-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 2877352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).