1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

C28H35N3O2 — CID 110548295

About 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 110548295) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
• PubChem CID: 110548295
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
• SMILES: CCN(CC)c1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCC(C)CC3)C2=O)cc1
• InChI: InChI=1S/C28H35N3O2/c1-6-29(7-2)23-10-12-24(13-11-23)31-27(32)25(22-9-8-20(4)21(5)18-22)26(28(31)33)30-16-14-19(3)15-17-30/h8-13,18-19H,6-7,14-17H2,1-5H3
• InChIKey: FHXKTKFQNCZAAW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 43.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?

The IUPAC name of 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 110548295) is 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.

What is the SMILES notation for 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?

The canonical SMILES for 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is CCN(CC)c1ccc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCC(C)CC3)C2=O)cc1.

What is the InChIKey of 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?

The InChIKey is FHXKTKFQNCZAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-6-29(7-2)23-10-12-24(13-11-23)31-27(32)25(22-9-8-20(4)21(5)18-22)26(28(31)33)30-16-14-19(3)15-17-30/h8-13,18-19H,6-7,14-17H2,1-5H3.

What are the key properties of 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?

1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 445.61 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(diethylamino)phenyl]-3-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110548295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).