3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C23H26N2O3 — CID 110590091

IUPAC3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(C)C2=O)cc1C
InChIInChI=1S/C23H26N2O3/c1-14(2)13-28-19-10-7-17(8-11-19)20-21(23(27)25(5)22(20)26)24-18-9-6-15(3)16(4)12-18/h6-12,14,24H,13H2,1-5H3
InChIKeyXLEIGRSOPCVIKM-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.16
Rot. Bonds6

About 3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110590091) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110590091
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCc1ccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(C)C2=O)cc1C
InChIInChI=1S/C23H26N2O3/c1-14(2)13-28-19-10-7-17(8-11-19)20-21(23(27)25(5)22(20)26)24-18-9-6-15(3)16(4)12-18/h6-12,14,24H,13H2,1-5H3
InChIKeyXLEIGRSOPCVIKM-UHFFFAOYSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylanilino)-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110590034
3-(3-ethoxyanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590074
3-(3,4-dimethylanilino)-4-(4-methoxyphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110593067
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110587922
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110587854
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110589098
3-(3,4-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110588349
3-(3-methoxyanilino)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110590156
3-(3-chloro-4-methoxyanilino)-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590110
3-(3,4-dimethylphenyl)-4-(4-ethoxyanilino)-1-propan-2-ylpyrrole-2,5-dione
CID 110589239
3-(2,5-dimethylanilino)-4-(4-ethoxyphenyl)-1-methylpyrrole-2,5-dione
CID 110587830
3-(1,3-benzodioxol-5-ylamino)-1-ethyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551262

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110590091) is 3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is Cc1ccc(NC2=C(c3ccc(OCC(C)C)cc3)C(=O)N(C)C2=O)cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is XLEIGRSOPCVIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-14(2)13-28-19-10-7-17(8-11-19)20-21(23(27)25(5)22(20)26)24-18-9-6-15(3)16(4)12-18/h6-12,14,24H,13H2,1-5H3.
What are the key properties of 3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 378.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-1-methyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110590091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).