3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione

C27H26N2O4 — CID 110561484

IUPAC3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C27H26N2O4/c1-4-28(18-19-11-7-5-8-12-19)25-24(20-13-9-6-10-14-20)26(30)29(27(25)31)21-15-16-22(32-2)23(17-21)33-3/h5-17H,4,18H2,1-3H3
InChIKeySGIMPTKCXALTRV-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.51
Rot. Bonds8

About 3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione

3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione (PubChem CID 110561484) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione
PubChem CID110561484
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C27H26N2O4/c1-4-28(18-19-11-7-5-8-12-19)25-24(20-13-9-6-10-14-20)26(30)29(27(25)31)21-15-16-22(32-2)23(17-21)33-3/h5-17H,4,18H2,1-3H3
InChIKeySGIMPTKCXALTRV-UHFFFAOYSA-N
XLogP4.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.51
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(ethyl)amino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110560487
3-[benzyl(ethyl)amino]-1-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571586
3-[benzyl(ethyl)amino]-1-(4-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560882
3-[benzyl(ethyl)amino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-phenylpyrrole-2,5-dione
CID 110561758
3-[benzyl(methyl)amino]-1-(3,4-dimethoxyphenyl)-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110550452
3-[benzyl(ethyl)amino]-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110564113
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
CID 110545737
3-[benzyl(ethyl)amino]-1-(3-fluorophenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110544567
3-[benzyl(ethyl)amino]-4-(4-chlorophenyl)-1-phenylpyrrole-2,5-dione
CID 110570813
3-[benzyl(ethyl)amino]-4-(3,4-dimethylphenyl)-1-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110550529
1-(3,4-dimethoxyphenyl)-3-(N-ethylanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545512

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione (CID 110561484) is 3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione?
The InChIKey is SGIMPTKCXALTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-4-28(18-19-11-7-5-8-12-19)25-24(20-13-9-6-10-14-20)26(30)29(27(25)31)21-15-16-22(32-2)23(17-21)33-3/h5-17H,4,18H2,1-3H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione has a molecular weight of 442.52 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-(3,4-dimethoxyphenyl)-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110561484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).