1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

C25H31N3O4 — CID 5117157

IUPAC1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)C2c2ccncc2)c1
InChIInChI=1S/C25H31N3O4/c1-4-27(5-2)15-8-16-28-22(18-11-13-26-14-12-18)21(24(30)25(28)31)23(29)19-9-7-10-20(17-19)32-6-3/h7,9-14,17,22,29H,4-6,8,15-16H2,1-3H3
InChIKeyVOGDYOAMLTXPEH-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.63
Rot. Bonds10

About 1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione

1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 5117157) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID5117157
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)C2c2ccncc2)c1
InChIInChI=1S/C25H31N3O4/c1-4-27(5-2)15-8-16-28-22(18-11-13-26-14-12-18)21(24(30)25(28)31)23(29)19-9-7-10-20(17-19)32-6-3/h7,9-14,17,22,29H,4-6,8,15-16H2,1-3H3
InChIKeyVOGDYOAMLTXPEH-UHFFFAOYSA-N
XLogP3.63
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153168
(4E)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 6275008
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3153184
(5R)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 1082088
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5117319
(4E,5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 7098184
(4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6120901
(4E)-1-[3-(diethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 6199486
5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 5117166
(4E)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6301807
(4Z)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6153042
(4E)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6157697

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of 1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 5117157) is 1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for 1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)C2c2ccncc2)c1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is VOGDYOAMLTXPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-4-27(5-2)15-8-16-28-22(18-11-13-26-14-12-18)21(24(30)25(28)31)23(29)19-9-7-10-20(17-19)32-6-3/h7,9-14,17,22,29H,4-6,8,15-16H2,1-3H3.
What are the key properties of 1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione?
1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 5117157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).