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

C27H26N2O3 — CID 110566951

IUPAC3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(c3ccccc3OC)=C(N(C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H26N2O3/c1-4-19-14-16-21(17-15-19)29-26(30)24(22-12-8-9-13-23(22)32-3)25(27(29)31)28(2)18-20-10-6-5-7-11-20/h5-17H,4,18H2,1-3H3
InChIKeyXRIXBHPFNOTSBZ-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.67
Rot. Bonds7

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

3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110566951) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110566951
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
SMILESCCc1ccc(N2C(=O)C(c3ccccc3OC)=C(N(C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C27H26N2O3/c1-4-19-14-16-21(17-15-19)29-26(30)24(22-12-8-9-13-23(22)32-3)25(27(29)31)28(2)18-20-10-6-5-7-11-20/h5-17H,4,18H2,1-3H3
InChIKeyXRIXBHPFNOTSBZ-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
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

3-[benzyl(methyl)amino]-1-(4-chlorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110567161
3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554303
3-[benzyl(methyl)amino]-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110565770
3-[benzyl(methyl)amino]-4-(2-methoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110566383
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257
3-(N-ethylanilino)-4-(2-methoxyphenyl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110567438
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550452
3-[benzyl(methyl)amino]-1-(4-chlorophenyl)-4-phenylpyrrole-2,5-dione
CID 110561137
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
1-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110567390
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110564681

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione (CID 110566951) is 3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is CCc1ccc(N2C(=O)C(c3ccccc3OC)=C(N(C)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is XRIXBHPFNOTSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-4-19-14-16-21(17-15-19)29-26(30)24(22-12-8-9-13-23(22)32-3)25(27(29)31)28(2)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-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 426.52 g/mol, XLogP of 4.67, 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-(4-ethylphenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110566951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).