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

C26H23N3O4 — CID 110542267

IUPAC3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)Cc3ccccc3)C2=O)c1
InChIInChI=1S/C26H23N3O4/c1-17-9-10-18(2)22(15-17)28-25(30)23(20-11-13-21(14-12-20)29(32)33)24(26(28)31)27(3)16-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3
InChIKeyBCHOLQFIUFJKPJ-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.63
Rot. Bonds6

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

3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542267) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542267
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(C)c(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)Cc3ccccc3)C2=O)c1
InChIInChI=1S/C26H23N3O4/c1-17-9-10-18(2)22(15-17)28-25(30)23(20-11-13-21(14-12-20)29(32)33)24(26(28)31)27(3)16-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3
InChIKeyBCHOLQFIUFJKPJ-UHFFFAOYSA-N
XLogP4.63
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542275
3-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561826
3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540875
3-[benzyl(methyl)amino]-1-(3,4-difluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542781
3-(N-methylanilino)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542741
3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542001
3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573432
3-[benzyl(methyl)amino]-1-cyclooctyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541553
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
1-(2,5-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542264
3-[benzyl(ethyl)amino]-1-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573570
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110565080

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542267) is 3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccc(C)c(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N(C)Cc3ccccc3)C2=O)c1.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is BCHOLQFIUFJKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-17-9-10-18(2)22(15-17)28-25(30)23(20-11-13-21(14-12-20)29(32)33)24(26(28)31)27(3)16-19-7-5-4-6-8-19/h4-15H,16H2,1-3H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 441.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).