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

C22H24N2O3 — CID 43859779

IUPAC3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H24N2O3/c1-15(25)19-20(17-9-11-18(12-10-17)23(2)3)24(22(27)21(19)26)14-13-16-7-5-4-6-8-16/h4-12,20,26H,13-14H2,1-3H3
InChIKeyMSXJKPDEXIMDJD-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.28
Rot. Bonds6

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

3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one (PubChem CID 43859779) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
PubChem CID43859779
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C22H24N2O3/c1-15(25)19-20(17-9-11-18(12-10-17)23(2)3)24(22(27)21(19)26)14-13-16-7-5-4-6-8-16/h4-12,20,26H,13-14H2,1-3H3
InChIKeyMSXJKPDEXIMDJD-UHFFFAOYSA-N
XLogP3.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.28
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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Related Compounds

3-acetyl-2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 46864406
3-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]propanoate
CID 6922872
3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 3141352
3-acetyl-1-(2-aminoethyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 583186
(2S)-3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 7385645
3-acetyl-4-hydroxy-1-(3-hydroxypropyl)-2-phenyl-2H-pyrrol-5-one
CID 2868300
2-[4-(dimethylamino)phenyl]-4-hydroxy-3-propanoyl-1-propyl-2H-pyrrol-5-one
CID 108615886
3-acetyl-1-benzyl-4-hydroxy-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 22725660
3-acetyl-2-(4-acetylphenyl)-1-[2-(3-chlorophenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 118231550
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133
2-(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 43859993
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 949695

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one (CID 43859779) is 3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
The InChIKey is MSXJKPDEXIMDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-15(25)19-20(17-9-11-18(12-10-17)23(2)3)24(22(27)21(19)26)14-13-16-7-5-4-6-8-16/h4-12,20,26H,13-14H2,1-3H3.
What are the key properties of 3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one?
3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one has a molecular weight of 364.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 43859779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).