3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione

C28H28N2O3 — CID 110561385

IUPAC3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(N2C(=O)C(c3ccccc3)=C(N(C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N2O3/c1-20(2)19-33-24-16-14-23(15-17-24)30-27(31)25(22-12-8-5-9-13-22)26(28(30)32)29(3)18-21-10-6-4-7-11-21/h4-17,20H,18-19H2,1-3H3
InChIKeyQRPBIJPNZKLCFI-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.14
Rot. Bonds8

About 3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione

3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110561385) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione
PubChem CID110561385
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione
SMILESCC(C)COc1ccc(N2C(=O)C(c3ccccc3)=C(N(C)Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C28H28N2O3/c1-20(2)19-33-24-16-14-23(15-17-24)30-27(31)25(22-12-8-5-9-13-22)26(28(30)32)29(3)18-21-10-6-4-7-11-21/h4-17,20H,18-19H2,1-3H3
InChIKeyQRPBIJPNZKLCFI-UHFFFAOYSA-N
XLogP5.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.14
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-phenylpyrrole-2,5-dione
CID 110561137
3-[benzyl(methyl)amino]-4-(3,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110550025
3-[2-hydroxyethyl(methyl)amino]-1-(4-methoxyphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551703
3-[benzyl(ethyl)amino]-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560882
3-[benzyl(methyl)amino]-1-(4-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573373
4-[3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110551877
3-[benzyl(methyl)amino]-1-(3-chloro-4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561649
3-[benzyl(methyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561757
3-[benzyl(methyl)amino]-1-[4-(diethylamino)phenyl]-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543104
N-[4-[4-[benzyl(methyl)amino]-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563550
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110574257
3-[benzyl(methyl)amino]-1-[4-(dimethylamino)phenyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540875

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione (CID 110561385) is 3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione is CC(C)COc1ccc(N2C(=O)C(c3ccccc3)=C(N(C)Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is QRPBIJPNZKLCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-20(2)19-33-24-16-14-23(15-17-24)30-27(31)25(22-12-8-5-9-13-22)26(28(30)32)29(3)18-21-10-6-4-7-11-21/h4-17,20H,18-19H2,1-3H3.
What are the key properties of 3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione?
3-[benzyl(methyl)amino]-1-[4-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 440.54 g/mol, XLogP of 5.14, 8 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-(2-methylpropoxy)phenyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).