N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide

C24H28F3N3O2 — CID 50862000

About N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide

N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 50862000) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
• PubChem CID: 50862000
• Molecular Formula: C24H28F3N3O2
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.21
• IUPAC Name: N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
• SMILES: CCN1c2cc(OC)c(/C=N\NC(=O)c3cccc(C(F)(F)F)c3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C24H28F3N3O2/c1-6-30-20-12-21(32-5)17(11-19(20)15(2)13-23(30,3)4)14-28-29-22(31)16-8-7-9-18(10-16)24(25,26)27/h7-12,14-15H,6,13H2,1-5H3,(H,29,31)/b28-14-
• InChIKey: PPNSXRQLUNECHZ-MUXKCCDJSA-N
• XLogP: 5.59
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide (CID 50862000) is N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide is CCN1c2cc(OC)c(/C=N\NC(=O)c3cccc(C(F)(F)F)c3)cc2C(C)CC1(C)C.

What is the InChIKey of N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?

The InChIKey is PPNSXRQLUNECHZ-MUXKCCDJSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-6-30-20-12-21(32-5)17(11-19(20)15(2)13-23(30,3)4)14-28-29-22(31)16-8-7-9-18(10-16)24(25,26)27/h7-12,14-15H,6,13H2,1-5H3,(H,29,31)/b28-14-.

What are the key properties of N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide?

N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 447.50 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 50862000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).