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

C28H28N2O3 — CID 110558856

IUPAC3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(CCc2ccc(OC)cc2)C1=O
InChIInChI=1S/C28H28N2O3/c1-3-29(20-22-10-6-4-7-11-22)26-25(23-12-8-5-9-13-23)27(31)30(28(26)32)19-18-21-14-16-24(33-2)17-15-21/h4-17H,3,18-20H2,1-2H3
InChIKeyIDCOVWGKFLOPFI-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.54
Rot. Bonds9

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

3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione (PubChem CID 110558856) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
PubChem CID110558856
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(CCc2ccc(OC)cc2)C1=O
InChIInChI=1S/C28H28N2O3/c1-3-29(20-22-10-6-4-7-11-22)26-25(23-12-8-5-9-13-23)27(31)30(28(26)32)19-18-21-14-16-24(33-2)17-15-21/h4-17H,3,18-20H2,1-2H3
InChIKeyIDCOVWGKFLOPFI-UHFFFAOYSA-N
XLogP4.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.54
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(ethyl)amino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558909
3-[benzyl(ethyl)amino]-4-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110543180
1-[2-(4-methoxyphenyl)ethyl]-3-(N-methylanilino)-4-phenylpyrrole-2,5-dione
CID 110558864
3-[benzyl(ethyl)amino]-4-(4-ethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110546629
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-propylpyrrole-2,5-dione
CID 110551216
3-[benzyl(ethyl)amino]-1-(2-methoxyethyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551322
3-[benzyl(ethyl)amino]-4-(3,4-dimethoxyphenyl)-1-propylpyrrole-2,5-dione
CID 110564113
3-[benzyl(ethyl)amino]-1-ethyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572443
3-[benzyl(ethyl)amino]-1-cycloheptyl-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110556513
3-[benzyl(ethyl)amino]-4-[4-(2-methylpropoxy)phenyl]-1-pentylpyrrole-2,5-dione
CID 110551154
3-[benzyl(ethyl)amino]-1-butyl-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565810
3-[benzyl(ethyl)amino]-1-(3,5-dimethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571586

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione (CID 110558856) is 3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccccc2)C(=O)N(CCc2ccc(OC)cc2)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione?
The InChIKey is IDCOVWGKFLOPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-3-29(20-22-10-6-4-7-11-22)26-25(23-12-8-5-9-13-23)27(31)30(28(26)32)19-18-21-14-16-24(33-2)17-15-21/h4-17H,3,18-20H2,1-2H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione has a molecular weight of 440.54 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-[2-(4-methoxyphenyl)ethyl]-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110558856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).