3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one

C21H22N2O3 — CID 2890632

IUPAC3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N2O3/c1-14(24)18-19(16-9-11-17(12-10-16)22(2)3)23(21(26)20(18)25)13-15-7-5-4-6-8-15/h4-12,19,25H,13H2,1-3H3
InChIKeySMEPKCPRFYHTPQ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.24
Rot. Bonds5

About 3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one

3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one (PubChem CID 2890632) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
PubChem CID2890632
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N2O3/c1-14(24)18-19(16-9-11-17(12-10-16)22(2)3)23(21(26)20(18)25)13-15-7-5-4-6-8-15/h4-12,19,25H,13H2,1-3H3
InChIKeySMEPKCPRFYHTPQ-UHFFFAOYSA-N
XLogP3.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one (CID 2890632) is 3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
The InChIKey is SMEPKCPRFYHTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(24)18-19(16-9-11-17(12-10-16)22(2)3)23(21(26)20(18)25)13-15-7-5-4-6-8-15/h4-12,19,25H,13H2,1-3H3.
What are the key properties of 3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one?
3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 350.42 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-benzyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 2890632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).