3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

C27H28N4O2 — CID 110600562

IUPAC3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(C)cc3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C27H28N4O2/c1-4-30(5-2)23-14-12-22(13-15-23)29-25-24(21-10-8-19(3)9-11-21)26(32)31(27(25)33)18-20-7-6-16-28-17-20/h6-17,29H,4-5,18H2,1-3H3
InChIKeyOIQSGLZVAZMLSH-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.63
Rot. Bonds8

About 3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione

3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (PubChem CID 110600562) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
PubChem CID110600562
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
SMILESCCN(CC)c1ccc(NC2=C(c3ccc(C)cc3)C(=O)N(Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C27H28N4O2/c1-4-30(5-2)23-14-12-22(13-15-23)29-25-24(21-10-8-19(3)9-11-21)26(32)31(27(25)33)18-20-7-6-16-28-17-20/h6-17,29H,4-5,18H2,1-3H3
InChIKeyOIQSGLZVAZMLSH-UHFFFAOYSA-N
XLogP4.63
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(diethylamino)anilino]-4-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110597505
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110592736
3-(4-ethoxyanilino)-4-phenyl-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110594416
3-(4-ethoxyanilino)-4-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110585061
3-(4-ethylanilino)-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110600475
3-[4-(diethylamino)anilino]-1-(pyridin-4-ylmethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590741
3-[4-(diethylamino)anilino]-1-methyl-4-phenylpyrrole-2,5-dione
CID 110594541
3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-(2-phenylethyl)pyrrole-2,5-dione
CID 110585967
3-(4-chlorophenyl)-4-(2,3-dimethylanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110599182
3-(4-chlorophenyl)-4-(3-methoxyanilino)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110599163
3-[4-(dimethylamino)anilino]-4-phenyl-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110594431
1-benzyl-3-[4-(diethylamino)anilino]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590769

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione (CID 110600562) is 3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is CCN(CC)c1ccc(NC2=C(c3ccc(C)cc3)C(=O)N(Cc3cccnc3)C2=O)cc1.
What is the InChIKey of 3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
The InChIKey is OIQSGLZVAZMLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-4-30(5-2)23-14-12-22(13-15-23)29-25-24(21-10-8-19(3)9-11-21)26(32)31(27(25)33)18-20-7-6-16-28-17-20/h6-17,29H,4-5,18H2,1-3H3.
What are the key properties of 3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione?
3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione has a molecular weight of 440.55 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)anilino]-4-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110600562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).