1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

C29H39N3O4 — CID 3765857

IUPAC1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C29H39N3O4/c1-7-18-36-24-15-12-22(19-20(24)4)27(33)25-26(21-10-13-23(14-11-21)30(5)6)32(29(35)28(25)34)17-16-31(8-2)9-3/h10-15,19,26,33H,7-9,16-18H2,1-6H3
InChIKeyUVIWZAWILMIQOL-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.61
Rot. Bonds11

About 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3765857) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3765857
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C29H39N3O4/c1-7-18-36-24-15-12-22(19-20(24)4)27(33)25-26(21-10-13-23(14-11-21)30(5)6)32(29(35)28(25)34)17-16-31(8-2)9-3/h10-15,19,26,33H,7-9,16-18H2,1-6H3
InChIKeyUVIWZAWILMIQOL-UHFFFAOYSA-N
XLogP4.61
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

(4Z)-1-butyl-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615813
(5R)-1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 31593033
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 31557842
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635126
(4E)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6117657
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3868513
(5S)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 1159084
(4Z)-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-1-propylpyrrolidine-2,3-dione
CID 108615895
(5S)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 40905087
(4E)-4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6118785
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6028611
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6117570

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 3765857) is 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2ccc(N(C)C)cc2)cc1C.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is UVIWZAWILMIQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-7-18-36-24-15-12-22(19-20(24)4)27(33)25-26(21-10-13-23(14-11-21)30(5)6)32(29(35)28(25)34)17-16-31(8-2)9-3/h10-15,19,26,33H,7-9,16-18H2,1-6H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?
1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 493.65 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3765857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).