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

C28H28N2O4 — CID 110550452

IUPAC3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(C)Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C28H28N2O4/c1-18-11-12-21(15-19(18)2)25-26(29(3)17-20-9-7-6-8-10-20)28(32)30(27(25)31)22-13-14-23(33-4)24(16-22)34-5/h6-16H,17H2,1-5H3
InChIKeyWQEIEJWXEQDZAC-UHFFFAOYSA-N
MW456.54 g/mol
LogP4.74
Rot. Bonds7

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

3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110550452) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110550452
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(C)Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C28H28N2O4/c1-18-11-12-21(15-19(18)2)25-26(29(3)17-20-9-7-6-8-10-20)28(32)30(27(25)31)22-13-14-23(33-4)24(16-22)34-5/h6-16H,17H2,1-5H3
InChIKeyWQEIEJWXEQDZAC-UHFFFAOYSA-N
XLogP4.74
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.74
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]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(3,5-dimethylphenyl)pyrrole-2,5-dione
CID 110564681
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110565080
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110549718
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550025
3-[benzyl(methyl)amino]-1-[3-(dimethylamino)phenyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550789
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-fluorophenyl)pyrrole-2,5-dione
CID 110564740
3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110561484
3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561649
1-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylphenyl)-4-[2-hydroxyethyl(methyl)amino]pyrrole-2,5-dione
CID 110549801
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-ethylpyrrole-2,5-dione
CID 110548902
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-prop-2-enylpyrrole-2,5-dione
CID 110564516

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110550452) is 3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N(C)Cc3ccccc3)C2=O)cc1OC.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is WQEIEJWXEQDZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-18-11-12-21(15-19(18)2)25-26(29(3)17-20-9-7-6-8-10-20)28(32)30(27(25)31)22-13-14-23(33-4)24(16-22)34-5/h6-16H,17H2,1-5H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 456.54 g/mol, XLogP of 4.74, 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]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110550452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).