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

C27H26N2O4 — CID 110565080

IUPAC3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccccc3C)C2=O)cc1OC
InChIInChI=1S/C27H26N2O4/c1-18-10-8-9-13-21(18)29-26(30)24(20-14-15-22(32-3)23(16-20)33-4)25(27(29)31)28(2)17-19-11-6-5-7-12-19/h5-16H,17H2,1-4H3
InChIKeyTTYXNCCTJQOOAJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.43
Rot. Bonds7

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

3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione (PubChem CID 110565080) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
PubChem CID110565080
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccccc3C)C2=O)cc1OC
InChIInChI=1S/C27H26N2O4/c1-18-10-8-9-13-21(18)29-26(30)24(20-14-15-22(32-3)23(16-20)33-4)25(27(29)31)28(2)17-19-11-6-5-7-12-19/h5-16H,17H2,1-4H3
InChIKeyTTYXNCCTJQOOAJ-UHFFFAOYSA-N
XLogP4.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110564740
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550452
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110564681
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257
3-(3,4-dimethoxyphenyl)-4-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110565082
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564516
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110550529
3-[benzyl(methyl)amino]-1-(2,4-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561826
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110564254
3-[benzyl(methyl)amino]-1-(2-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573432
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110563959
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione (CID 110565080) is 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione is COc1ccc(C2=C(N(C)Cc3ccccc3)C(=O)N(c3ccccc3C)C2=O)cc1OC.
What is the InChIKey of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
The InChIKey is TTYXNCCTJQOOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-18-10-8-9-13-21(18)29-26(30)24(20-14-15-22(32-3)23(16-20)33-4)25(27(29)31)28(2)17-19-11-6-5-7-12-19/h5-16H,17H2,1-4H3.
What are the key properties of 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione has a molecular weight of 442.52 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110565080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).