4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione

C29H36N2O3 — CID 23859508

About 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione

4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione (PubChem CID 23859508) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione.

Molecular Properties

• Compound Name: 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
• PubChem CID: 23859508
• Molecular Formula: C29H36N2O3
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.27
• IUPAC Name: 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione
• SMILES: CCOc1ccc(N2C(=O)CC(c3ccc(N(CC)CC)cc3)C3=C2CC(C)(C)CC3=O)cc1
• InChI: InChI=1S/C29H36N2O3/c1-6-30(7-2)21-11-9-20(10-12-21)24-17-27(33)31(22-13-15-23(16-14-22)34-8-3)25-18-29(4,5)19-26(32)28(24)25/h9-16,24H,6-8,17-19H2,1-5H3
• InChIKey: UTYSKFABGSBLGA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?

The IUPAC name of 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione (CID 23859508) is 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione.

What is the SMILES notation for 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?

The canonical SMILES for 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione is CCOc1ccc(N2C(=O)CC(c3ccc(N(CC)CC)cc3)C3=C2CC(C)(C)CC3=O)cc1.

What is the InChIKey of 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?

The InChIKey is UTYSKFABGSBLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-6-30(7-2)21-11-9-20(10-12-21)24-17-27(33)31(22-13-15-23(16-14-22)34-8-3)25-18-29(4,5)19-26(32)28(24)25/h9-16,24H,6-8,17-19H2,1-5H3.

What are the key properties of 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione?

4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione has a molecular weight of 460.62 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(diethylamino)phenyl]-1-(4-ethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydroquinoline-2,5-dione is sourced from PubChem (CID 23859508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).