1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine

C22H27N3O2 — CID 50860923

About 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine

1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine (PubChem CID 50860923) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine.

Molecular Properties

• Compound Name: 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine
• PubChem CID: 50860923
• Molecular Formula: C22H27N3O2
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.21
• IUPAC Name: 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine
• SMILES: CCN1c2cc(C)c(/C=N/c3cccc([N+](=O)[O-])c3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C22H27N3O2/c1-6-24-21-10-15(2)17(11-20(21)16(3)13-22(24,4)5)14-23-18-8-7-9-19(12-18)25(26)27/h7-12,14,16H,6,13H2,1-5H3/b23-14+
• InChIKey: UTYJXVDGFOGODL-OEAKJJBVSA-N
• XLogP: 5.77
• TPSA: 58.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine?

The IUPAC name of 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine (CID 50860923) is 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine.

What is the SMILES notation for 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine?

The canonical SMILES for 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine is CCN1c2cc(C)c(/C=N/c3cccc([N+](=O)[O-])c3)cc2C(C)CC1(C)C.

What is the InChIKey of 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine?

The InChIKey is UTYJXVDGFOGODL-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-6-24-21-10-15(2)17(11-20(21)16(3)13-22(24,4)5)14-23-18-8-7-9-19(12-18)25(26)27/h7-12,14,16H,6,13H2,1-5H3/b23-14+.

What are the key properties of 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine?

1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine has a molecular weight of 365.48 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(3-nitrophenyl)methanimine is sourced from PubChem (CID 50860923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).