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

C27H27N3O2 — CID 110588808

IUPAC1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(Cc3ccccc3)C2=O)cc1C
InChIInChI=1S/C27H27N3O2/c1-18-10-11-21(16-19(18)2)24-25(28-22-12-14-23(15-13-22)29(3)4)27(32)30(26(24)31)17-20-8-6-5-7-9-20/h5-16,28H,17H2,1-4H3
InChIKeyXUYBYRTUUFGYLL-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.76
Rot. Bonds6

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

1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110588808) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110588808
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(Cc3ccccc3)C2=O)cc1C
InChIInChI=1S/C27H27N3O2/c1-18-10-11-21(16-19(18)2)24-25(28-22-12-14-23(15-13-22)29(3)4)27(32)30(26(24)31)17-20-8-6-5-7-9-20/h5-16,28H,17H2,1-4H3
InChIKeyXUYBYRTUUFGYLL-UHFFFAOYSA-N
XLogP4.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.76
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-anilino-1-benzyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110588824
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110589022
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110589041
3-[4-(dimethylamino)anilino]-4-phenyl-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110594431
3-[4-(dimethylamino)anilino]-1-[(4-fluorophenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110594695
3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110589876
1-benzyl-3-(3,4-dimethylphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110548758
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-4-[4-(dimethylamino)anilino]pyrrole-2,5-dione
CID 110599080
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110588682
3-[4-(dimethylamino)anilino]-4-phenyl-1-propylpyrrole-2,5-dione
CID 110594486
1-benzyl-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110594470
1-benzyl-3-(3,4-dimethylanilino)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110590780

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110588808) is 1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(Nc3ccc(N(C)C)cc3)C(=O)N(Cc3ccccc3)C2=O)cc1C.
What is the InChIKey of 1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is XUYBYRTUUFGYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-18-10-11-21(16-19(18)2)24-25(28-22-12-14-23(15-13-22)29(3)4)27(32)30(26(24)31)17-20-8-6-5-7-9-20/h5-16,28H,17H2,1-4H3.
What are the key properties of 1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 425.53 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(dimethylamino)anilino]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110588808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).