3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C26H32N2O4 — CID 110587922

IUPAC3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3ccc(C)c(C)c3)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C26H32N2O4/c1-6-31-22-12-9-20(10-13-22)23-24(27-21-11-8-18(4)19(5)16-21)26(30)28(25(23)29)14-7-15-32-17(2)3/h8-13,16-17,27H,6-7,14-15H2,1-5H3
InChIKeyDZIVJCUGGUDSIY-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.71
Rot. Bonds10

About 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110587922) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110587922
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCCOc1ccc(C2=C(Nc3ccc(C)c(C)c3)C(=O)N(CCCOC(C)C)C2=O)cc1
InChIInChI=1S/C26H32N2O4/c1-6-31-22-12-9-20(10-13-22)23-24(27-21-11-8-18(4)19(5)16-21)26(30)28(25(23)29)14-7-15-32-17(2)3/h8-13,16-17,27H,6-7,14-15H2,1-5H3
InChIKeyDZIVJCUGGUDSIY-UHFFFAOYSA-N
XLogP4.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587854
3-(3,4-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590034
3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110592959
3-(3-chloro-2-methylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587918
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-(2-propan-2-yloxyethyl)pyrrol-3-yl]phenyl]acetamide
CID 110596486
3-(4-ethoxyanilino)-4-(4-ethoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110587906
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549200
3-(4-ethoxyphenyl)-1-(2-propan-2-yloxyethyl)-4-(3-propoxyanilino)pyrrole-2,5-dione
CID 110587861
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110589015
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-ethoxypropyl)pyrrole-2,5-dione
CID 110588052
3-(4-ethoxyanilino)-1-(3-ethoxypropyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110586574
3-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110588039

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110587922) is 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is CCOc1ccc(C2=C(Nc3ccc(C)c(C)c3)C(=O)N(CCCOC(C)C)C2=O)cc1.
What is the InChIKey of 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is DZIVJCUGGUDSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-6-31-22-12-9-20(10-13-22)23-24(27-21-11-8-18(4)19(5)16-21)26(30)28(25(23)29)14-7-15-32-17(2)3/h8-13,16-17,27H,6-7,14-15H2,1-5H3.
What are the key properties of 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 436.55 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110587922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).