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

C23H27N3O4 — CID 110596902

IUPAC3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C23H27N3O4/c1-6-13-26-22(27)20(15-7-12-18(29-4)19(14-15)30-5)21(23(26)28)24-16-8-10-17(11-9-16)25(2)3/h7-12,14,24H,6,13H2,1-5H3
InChIKeyXJAJYLHOOXPWAM-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.37
Rot. Bonds8

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

3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione (PubChem CID 110596902) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione
PubChem CID110596902
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(Nc2ccc(N(C)C)cc2)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C23H27N3O4/c1-6-13-26-22(27)20(15-7-12-18(29-4)19(14-15)30-5)21(23(26)28)24-16-8-10-17(11-9-16)25(2)3/h7-12,14,24H,6,13H2,1-5H3
InChIKeyXJAJYLHOOXPWAM-UHFFFAOYSA-N
XLogP3.37
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110597114
3-(3,4-dimethoxyphenyl)-4-(4-methoxyanilino)-1-propylpyrrole-2,5-dione
CID 110596911
3-[4-(dimethylamino)anilino]-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110597587
3-[4-(dimethylamino)anilino]-4-phenyl-1-propylpyrrole-2,5-dione
CID 110594486
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110564123
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propan-2-ylpyrrole-2,5-dione
CID 110597139
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110589041
3-[4-(dimethylamino)anilino]-1-(3-ethoxypropyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593131
3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110586303
3-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110597586
1-(3-butoxypropyl)-3-[4-(dimethylamino)anilino]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586533
3-(2,5-dimethoxyanilino)-4-(3,4-dimethylphenyl)-1-propylpyrrole-2,5-dione
CID 110588848

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione (CID 110596902) is 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione is CCCN1C(=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-propylpyrrole-2,5-dione?
The InChIKey is XJAJYLHOOXPWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-6-13-26-22(27)20(15-7-12-18(29-4)19(14-15)30-5)21(23(26)28)24-16-8-10-17(11-9-16)25(2)3/h7-12,14,24H,6,13H2,1-5H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione has a molecular weight of 409.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-[4-(dimethylamino)anilino]-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110596902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).