3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione

C25H31N3O5 — CID 110597114

IUPAC3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C25H31N3O5/c1-6-33-15-7-14-28-24(29)22(17-8-13-20(31-4)21(16-17)32-5)23(25(28)30)26-18-9-11-19(12-10-18)27(2)3/h8-13,16,26H,6-7,14-15H2,1-5H3
InChIKeyGTIWMRFEBUOMDI-UHFFFAOYSA-N
MW453.54 g/mol
LogP3.39
Rot. Bonds11

About 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione (PubChem CID 110597114) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
PubChem CID110597114
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
SMILESCCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C25H31N3O5/c1-6-33-15-7-14-28-24(29)22(17-8-13-20(31-4)21(16-17)32-5)23(25(28)30)26-18-9-11-19(12-10-18)27(2)3/h8-13,16,26H,6-7,14-15H2,1-5H3
InChIKeyGTIWMRFEBUOMDI-UHFFFAOYSA-N
XLogP3.39
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593131
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione
CID 110596902
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586533
3-(2,4-dichlorophenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110598936
1-(3-ethoxypropyl)-3-(4-methylphenyl)-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110573092
3-(3,4-dimethoxyphenyl)-4-(4-methoxyanilino)-1-propylpyrrole-2,5-dione
CID 110596911
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione
CID 110597139
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585382
3-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586572
3-(4-chlorophenyl)-4-(2,5-dimethoxyanilino)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110599570
1-(3-ethoxypropyl)-3-(3-methoxyanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593126
3-(3,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 110589159

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione (CID 110597114) is 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione is CCOCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione?
The InChIKey is GTIWMRFEBUOMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-6-33-15-7-14-28-24(29)22(17-8-13-20(31-4)21(16-17)32-5)23(25(28)30)26-18-9-11-19(12-10-18)27(2)3/h8-13,16,26H,6-7,14-15H2,1-5H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione has a molecular weight of 453.54 g/mol, XLogP of 3.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110597114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).