1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

C25H30N2O4 — CID 73264073

IUPAC1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(=C(O)c3cc(C)c(C)cc3O)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C25H30N2O4/c1-15-7-9-18(10-8-15)22-21(23(29)19-13-16(2)17(3)14-20(19)28)24(30)25(31)27(22)12-6-11-26(4)5/h7-10,13-14,22,28-29H,6,11-12H2,1-5H3
InChIKeyJSPIEUYPJZNZLO-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.69
Rot. Bonds6

About 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione

1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 73264073) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID73264073
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C2C(=C(O)c3cc(C)c(C)cc3O)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C25H30N2O4/c1-15-7-9-18(10-8-15)22-21(23(29)19-13-16(2)17(3)14-20(19)28)24(30)25(31)27(22)12-6-11-26(4)5/h7-10,13-14,22,28-29H,6,11-12H2,1-5H3
InChIKeyJSPIEUYPJZNZLO-UHFFFAOYSA-N
XLogP3.69
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 73264076
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 42956186
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1155305
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1161341
(4E)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6122744
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 28837585
(5S)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28837780
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1167791
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153255
(5S)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082515
1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 2933967
5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 2935340

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 73264073) is 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C2C(=C(O)c3cc(C)c(C)cc3O)C(=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is JSPIEUYPJZNZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-15-7-9-18(10-8-15)22-21(23(29)19-13-16(2)17(3)14-20(19)28)24(30)25(31)27(22)12-6-11-26(4)5/h7-10,13-14,22,28-29H,6,11-12H2,1-5H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 422.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-hydroxy-4,5-dimethylphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 73264073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).