3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione

C27H27N3O2 — CID 110589876

IUPAC3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(c3ccccc3C)C2=O)cc1C
InChIInChI=1S/C27H27N3O2/c1-17-10-11-20(16-19(17)3)24-25(28-21-12-14-22(15-13-21)29(4)5)27(32)30(26(24)31)23-9-7-6-8-18(23)2/h6-16,28H,1-5H3
InChIKeyZYGUIDSSOUCNEP-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.07
Rot. Bonds5

About 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione

3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione (PubChem CID 110589876) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
PubChem CID110589876
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(c3ccccc3C)C2=O)cc1C
InChIInChI=1S/C27H27N3O2/c1-17-10-11-20(16-19(17)3)24-25(28-21-12-14-22(15-13-21)29(4)5)27(32)30(26(24)31)23-9-7-6-8-18(23)2/h6-16,28H,1-5H3
InChIKeyZYGUIDSSOUCNEP-UHFFFAOYSA-N
XLogP5.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.07
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

3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110589388
1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588808
3-(4-chlorophenyl)-4-[4-(dimethylamino)anilino]-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110599734
1-[3-(dimethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methoxyanilino)pyrrole-2,5-dione
CID 110589902
3-(3,4-dimethylanilino)-4-(3,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110589564
3-[4-(dimethylamino)anilino]-1-(2-methoxy-5-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595959
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110589041
3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110585554
3-[4-(dimethylamino)anilino]-1-(2,4-dimethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110598497
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110549869
1-(2,5-difluorophenyl)-3-[4-(dimethylamino)anilino]-4-phenylpyrrole-2,5-dione
CID 110596193
1-(4-chloro-2-methylphenyl)-3-(3,4-dimethylphenyl)-4-(4-fluoroanilino)pyrrole-2,5-dione
CID 110589775

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione (CID 110589876) is 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(c3ccccc3C)C2=O)cc1C.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The InChIKey is ZYGUIDSSOUCNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-17-10-11-20(16-19(17)3)24-25(28-21-12-14-22(15-13-21)29(4)5)27(32)30(26(24)31)23-9-7-6-8-18(23)2/h6-16,28H,1-5H3.
What are the key properties of 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione has a molecular weight of 425.53 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110589876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).