N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide

C19H29F3N2O3 — CID 134531766

About N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide

N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide (PubChem CID 134531766) has the molecular formula C19H29F3N2O3 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide.

Molecular Properties

• Compound Name: N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide
• PubChem CID: 134531766
• Molecular Formula: C19H29F3N2O3
• Molecular Weight: 390.45 g/mol
• Exact Mass: 390.21
• IUPAC Name: N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide
• SMILES: CCN(C)/C=N/c1cc(OC)c(C(O)(COCC(C)C)C(F)(F)F)cc1C
• InChI: InChI=1S/C19H29F3N2O3/c1-7-24(5)12-23-16-9-17(26-6)15(8-14(16)4)18(25,19(20,21)22)11-27-10-13(2)3/h8-9,12-13,25H,7,10-11H2,1-6H3/b23-12+
• InChIKey: BUXNCZMCAQRCND-FSJBWODESA-N
• XLogP: 4.04
• TPSA: 54.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.45
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
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-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide?

The IUPAC name of N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide (CID 134531766) is N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide.

What is the SMILES notation for N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide?

The canonical SMILES for N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(OC)c(C(O)(COCC(C)C)C(F)(F)F)cc1C.

What is the InChIKey of N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide?

The InChIKey is BUXNCZMCAQRCND-FSJBWODESA-N. The full InChI is InChI=1S/C19H29F3N2O3/c1-7-24(5)12-23-16-9-17(26-6)15(8-14(16)4)18(25,19(20,21)22)11-27-10-13(2)3/h8-9,12-13,25H,7,10-11H2,1-6H3/b23-12+.

What are the key properties of N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide?

N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide has a molecular weight of 390.45 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[5-methoxy-2-methyl-4-[1,1,1-trifluoro-2-hydroxy-3-(2-methylpropoxy)propan-2-yl]phenyl]-N-methylmethanimidamide is sourced from PubChem (CID 134531766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).