1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C25H31N3O5 — CID 3270543

IUPAC1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCN(C)C)cc1OCC
InChIInChI=1S/C25H31N3O5/c1-5-15-33-19-8-7-18(16-20(19)32-6-2)22-21(23(29)17-9-11-26-12-10-17)24(30)25(31)28(22)14-13-27(3)4/h7-12,16,22,29H,5-6,13-15H2,1-4H3
InChIKeyVRQILIIYNQRFPD-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.25
Rot. Bonds10

About 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3270543) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID3270543
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCN(C)C)cc1OCC
InChIInChI=1S/C25H31N3O5/c1-5-15-33-19-8-7-18(16-20(19)32-6-2)22-21(23(29)17-9-11-26-12-10-17)24(30)25(31)28(22)14-13-27(3)4/h7-12,16,22,29H,5-6,13-15H2,1-4H3
InChIKeyVRQILIIYNQRFPD-UHFFFAOYSA-N
XLogP3.25
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-(4-butoxy-3-ethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 5261321
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3474216
5-(4-butoxy-3-ethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4629874
(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 6168587
(4E)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6286965
(5S)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 41007789
(4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6171262
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3416762
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6169977
1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3507464
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-methoxy-3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108693658
(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28765142

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 3270543) is 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2CCN(C)C)cc1OCC.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is VRQILIIYNQRFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-5-15-33-19-8-7-18(16-20(19)32-6-2)22-21(23(29)17-9-11-26-12-10-17)24(30)25(31)28(22)14-13-27(3)4/h7-12,16,22,29H,5-6,13-15H2,1-4H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 453.54 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3270543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).