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

C29H30N2O2 — CID 110579739

IUPAC3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)cc2C)C(=O)N(c2cccc(C)c2C)C1=O
InChIInChI=1S/C29H30N2O2/c1-6-30(18-23-12-8-7-9-13-23)27-26(24-16-15-19(2)17-21(24)4)28(32)31(29(27)33)25-14-10-11-20(3)22(25)5/h7-17H,6,18H2,1-5H3
InChIKeyUFLRHOOANRWTAI-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.73
Rot. Bonds6

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

3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110579739) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110579739
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCN(Cc1ccccc1)C1=C(c2ccc(C)cc2C)C(=O)N(c2cccc(C)c2C)C1=O
InChIInChI=1S/C29H30N2O2/c1-6-30(18-23-12-8-7-9-13-23)27-26(24-16-15-19(2)17-21(24)4)28(32)31(29(27)33)25-14-10-11-20(3)22(25)5/h7-17H,6,18H2,1-5H3
InChIKeyUFLRHOOANRWTAI-UHFFFAOYSA-N
XLogP5.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (CID 110579739) is 3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc(C)cc2C)C(=O)N(c2cccc(C)c2C)C1=O.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is UFLRHOOANRWTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-6-30(18-23-12-8-7-9-13-23)27-26(24-16-15-19(2)17-21(24)4)28(32)31(29(27)33)25-14-10-11-20(3)22(25)5/h7-17H,6,18H2,1-5H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 438.57 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-(2,3-dimethylphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110579739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).