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

C28H29N3O2 — CID 110550789

IUPAC3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1C
InChIInChI=1S/C28H29N3O2/c1-19-14-15-22(16-20(19)2)25-26(30(5)18-21-10-7-6-8-11-21)28(33)31(27(25)32)24-13-9-12-23(17-24)29(3)4/h6-17H,18H2,1-5H3
InChIKeyNTPRHBCGEKTHTB-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.79
Rot. Bonds6

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

3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110550789) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110550789
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1C
InChIInChI=1S/C28H29N3O2/c1-19-14-15-22(16-20(19)2)25-26(30(5)18-21-10-7-6-8-11-21)28(33)31(27(25)32)24-13-9-12-23(17-24)29(3)4/h6-17H,18H2,1-5H3
InChIKeyNTPRHBCGEKTHTB-UHFFFAOYSA-N
XLogP4.79
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110550789) is 3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is Cc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1C.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is NTPRHBCGEKTHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-14-15-22(16-20(19)2)25-26(30(5)18-21-10-7-6-8-11-21)28(33)31(27(25)32)24-13-9-12-23(17-24)29(3)4/h6-17H,18H2,1-5H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 439.56 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).