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

C25H31N3O4 — CID 4041144

IUPAC4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2cccnc2)cc1
InChIInChI=1S/C25H31N3O4/c1-4-5-16-32-20-11-9-18(10-12-20)23(29)21-22(19-8-6-13-26-17-19)28(25(31)24(21)30)15-7-14-27(2)3/h6,8-13,17,22,29H,4-5,7,14-16H2,1-3H3
InChIKeyDSEMJFSTWYFXNB-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.63
Rot. Bonds10

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

4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 4041144) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID4041144
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2cccnc2)cc1
InChIInChI=1S/C25H31N3O4/c1-4-5-16-32-20-11-9-18(10-12-20)23(29)21-22(19-8-6-13-26-17-19)28(25(31)24(21)30)15-7-14-27(2)3/h6,8-13,17,22,29H,4-5,7,14-16H2,1-3H3
InChIKeyDSEMJFSTWYFXNB-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': 'Aliphatic_long_chain', '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-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6044976
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-pentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631539
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7473639
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98287133
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631452
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7394420
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5447536
1-[3-(dibutylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 3333712
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40870367
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6283121
(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6222668
1-[3-(dimethylamino)propyl]-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4537104

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 4041144) is 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)C2c2cccnc2)cc1.
What is the InChIKey of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is DSEMJFSTWYFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-4-5-16-32-20-11-9-18(10-12-20)23(29)21-22(19-8-6-13-26-17-19)28(25(31)24(21)30)15-7-14-27(2)3/h6,8-13,17,22,29H,4-5,7,14-16H2,1-3H3.
What are the key properties of 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-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 4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 4041144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).