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

C27H26N2O3 — CID 110573432

IUPAC3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccc(C)cc2)=C(N(C)Cc2ccccc2)C1=O
InChIInChI=1S/C27H26N2O3/c1-4-32-23-13-9-8-12-22(23)29-26(30)24(21-16-14-19(2)15-17-21)25(27(29)31)28(3)18-20-10-6-5-7-11-20/h5-17H,4,18H2,1-3H3
InChIKeyWHMXPGRUUDTSMY-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.81
Rot. Bonds7

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

3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (PubChem CID 110573432) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
PubChem CID110573432
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccc(C)cc2)=C(N(C)Cc2ccccc2)C1=O
InChIInChI=1S/C27H26N2O3/c1-4-32-23-13-9-8-12-22(23)29-26(30)24(21-16-14-19(2)15-17-21)25(27(29)31)28(3)18-20-10-6-5-7-11-20/h5-17H,4,18H2,1-3H3
InChIKeyWHMXPGRUUDTSMY-UHFFFAOYSA-N
XLogP4.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110544717
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]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110565080
3-[benzyl(methyl)amino]-1-(3-chloro-2-methylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544680
1-(2-ethoxyphenyl)-3-(4-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110573444
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550025
1-(2-ethoxyphenyl)-3-(N-methylanilino)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542076
3-[benzyl(methyl)amino]-1-(2,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542267
3-[benzyl(methyl)amino]-1-(2,5-difluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110562123
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110550529

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione (CID 110573432) is 3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(c2ccc(C)cc2)=C(N(C)Cc2ccccc2)C1=O.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
The InChIKey is WHMXPGRUUDTSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-4-32-23-13-9-8-12-22(23)29-26(30)24(21-16-14-19(2)15-17-21)25(27(29)31)28(3)18-20-10-6-5-7-11-20/h5-17H,4,18H2,1-3H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione has a molecular weight of 426.52 g/mol, XLogP of 4.81, 7 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-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110573432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).