1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione

C29H31N3O2 — CID 110600289

IUPAC1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C29H31N3O2/c1-6-31(7-2)23-15-17-24(18-16-23)32-28(33)26(22-13-11-19(3)12-14-22)27(29(32)34)30-25-10-8-9-20(4)21(25)5/h8-18,30H,6-7H2,1-5H3
InChIKeyUXUTUDCBXCJJGM-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.85
Rot. Bonds7

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

1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110600289) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110600289
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C29H31N3O2/c1-6-31(7-2)23-15-17-24(18-16-23)32-28(33)26(22-13-11-19(3)12-14-22)27(29(32)34)30-25-10-8-9-20(4)21(25)5/h8-18,30H,6-7H2,1-5H3
InChIKeyUXUTUDCBXCJJGM-UHFFFAOYSA-N
XLogP5.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[4-(dimethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110585924
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110599825
3-(2,3-dimethylanilino)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110600200
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110588294
N-[4-[4-(2,3-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]phenyl]acetamide
CID 110596732
N-[4-[3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587161
3-(2,3-dimethylanilino)-4-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110588396
1-(4-chlorophenyl)-3-(2,3-dimethylanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593544
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110586852
1-[4-(diethylamino)phenyl]-3-(2,5-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590417
1-(3-chlorophenyl)-3-(4-chlorophenyl)-4-(2,3-dimethylanilino)pyrrole-2,5-dione
CID 110599929
N-[4-[3-(2,3-dimethylanilino)-4-(3,4-dimethylphenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110589660

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110600289) is 1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione is CCN(CC)c1ccc(N2C(=O)C(Nc3cccc(C)c3C)=C(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is UXUTUDCBXCJJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-6-31(7-2)23-15-17-24(18-16-23)32-28(33)26(22-13-11-19(3)12-14-22)27(29(32)34)30-25-10-8-9-20(4)21(25)5/h8-18,30H,6-7H2,1-5H3.
What are the key properties of 1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione?
1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 453.59 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-3-(2,3-dimethylanilino)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110600289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).