3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione

C25H21ClN2O2 — CID 110561649

IUPAC3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccccc3)=C(N(C)Cc3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C25H21ClN2O2/c1-17-13-14-20(15-21(17)26)28-24(29)22(19-11-7-4-8-12-19)23(25(28)30)27(2)16-18-9-5-3-6-10-18/h3-15H,16H2,1-2H3
InChIKeyYNZKQDQEPJVVTR-UHFFFAOYSA-N
MW416.91 g/mol
LogP5.06
Rot. Bonds5

About 3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione

3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110561649) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110561649
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccccc3)=C(N(C)Cc3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C25H21ClN2O2/c1-17-13-14-20(15-21(17)26)28-24(29)22(19-11-7-4-8-12-19)23(25(28)30)27(2)16-18-9-5-3-6-10-18/h3-15H,16H2,1-2H3
InChIKeyYNZKQDQEPJVVTR-UHFFFAOYSA-N
XLogP5.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.91
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(methyl)amino]-1-(4-chlorophenyl)-4-phenylpyrrole-2,5-dione
CID 110561137
3-[benzyl(methyl)amino]-1-(3-chloro-4-fluorophenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110579784
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561757
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550452
1-(3-chloro-4-methylphenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574379
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257
3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550789
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
3-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561826
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550025
3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110577978

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione (CID 110561649) is 3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione is Cc1ccc(N2C(=O)C(c3ccccc3)=C(N(C)Cc3ccccc3)C2=O)cc1Cl.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is YNZKQDQEPJVVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-17-13-14-20(15-21(17)26)28-24(29)22(19-11-7-4-8-12-19)23(25(28)30)27(2)16-18-9-5-3-6-10-18/h3-15H,16H2,1-2H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 416.91 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).