3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione

C17H21N3O4 — CID 43826729

IUPAC3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione
SMILESCC(=O)N1CCN(C2CC(=O)N(c3ccc(O)cc3C)C2=O)CC1
InChIInChI=1S/C17H21N3O4/c1-11-9-13(22)3-4-14(11)20-16(23)10-15(17(20)24)19-7-5-18(6-8-19)12(2)21/h3-4,9,15,22H,5-8,10H2,1-2H3
InChIKeySYQPTFIDKHLUOE-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.50
Rot. Bonds2

About 3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione

3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 43826729) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione
PubChem CID43826729
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione
SMILESCC(=O)N1CCN(C2CC(=O)N(c3ccc(O)cc3C)C2=O)CC1
InChIInChI=1S/C17H21N3O4/c1-11-9-13(22)3-4-14(11)20-16(23)10-15(17(20)24)19-7-5-18(6-8-19)12(2)21/h3-4,9,15,22H,5-8,10H2,1-2H3
InChIKeySYQPTFIDKHLUOE-UHFFFAOYSA-N
XLogP0.50
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione (CID 43826729) is 3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione is CC(=O)N1CCN(C2CC(=O)N(c3ccc(O)cc3C)C2=O)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is SYQPTFIDKHLUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11-9-13(22)3-4-14(11)20-16(23)10-15(17(20)24)19-7-5-18(6-8-19)12(2)21/h3-4,9,15,22H,5-8,10H2,1-2H3.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione?
3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 331.37 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-1-(4-hydroxy-2-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 43826729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).