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

C27H25N3O4 — CID 110542001

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

3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542001) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
• PubChem CID: 110542001
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: 3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
• SMILES: CCN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2cc(C)cc(C)c2)C1=O
• InChI: InChI=1S/C27H25N3O4/c1-4-28(17-20-8-6-5-7-9-20)25-24(21-10-12-22(13-11-21)30(33)34)26(31)29(27(25)32)23-15-18(2)14-19(3)16-23/h5-16H,4,17H2,1-3H3
• InChIKey: VEBRXPVTOUBZGU-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 83.76 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?

The IUPAC name of 3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542001) is 3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?

The canonical SMILES for 3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is CCN(Cc1ccccc1)C1=C(c2ccc([N+](=O)[O-])cc2)C(=O)N(c2cc(C)cc(C)c2)C1=O.

What is the InChIKey of 3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?

The InChIKey is VEBRXPVTOUBZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-4-28(17-20-8-6-5-7-9-20)25-24(21-10-12-22(13-11-21)30(33)34)26(31)29(27(25)32)23-15-18(2)14-19(3)16-23/h5-16H,4,17H2,1-3H3.

What are the key properties of 3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?

3-[benzyl(ethyl)amino]-1-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 455.51 g/mol, XLogP of 5.02, 7 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-(3,5-dimethylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).