N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide

C22H24F3N3O2 — CID 59602821

About N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 59602821) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide
• PubChem CID: 59602821
• Molecular Formula: C22H24F3N3O2
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.18
• IUPAC Name: N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(C)c(OC2CON=C2c2cccc(C(F)(F)F)c2)cc1C
• InChI: InChI=1S/C22H24F3N3O2/c1-5-28(4)13-26-18-9-15(3)19(10-14(18)2)30-20-12-29-27-21(20)16-7-6-8-17(11-16)22(23,24)25/h6-11,13,20H,5,12H2,1-4H3/b26-13+
• InChIKey: UGIHCTQVTULXJZ-LGJNPRDNSA-N
• XLogP: 5.12
• TPSA: 46.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

The IUPAC name of N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide (CID 59602821) is N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide.

What is the SMILES notation for N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

The canonical SMILES for N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(OC2CON=C2c2cccc(C(F)(F)F)c2)cc1C.

What is the InChIKey of N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

The InChIKey is UGIHCTQVTULXJZ-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-5-28(4)13-26-18-9-15(3)19(10-14(18)2)30-20-12-29-27-21(20)16-7-6-8-17(11-16)22(23,24)25/h6-11,13,20H,5,12H2,1-4H3/b26-13+.

What are the key properties of N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide?

N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 419.45 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2,5-dimethyl-4-[[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-4-yl]oxy]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 59602821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).