1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C20H19F3N4O2 — CID 111813942

IUPAC1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCc1ccc(-c2nc(CN/C(N)=N/Cc3ccc(OC(F)(F)F)cc3)co2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-13-2-6-15(7-3-13)18-27-16(12-28-18)11-26-19(24)25-10-14-4-8-17(9-5-14)29-20(21,22)23/h2-9,12H,10-11H2,1H3,(H3,24,25,26)
InChIKeyYURPEPIDKVMZLJ-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.15
Rot. Bonds6

About 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111813942) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111813942
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCc1ccc(-c2nc(CN/C(N)=N/Cc3ccc(OC(F)(F)F)cc3)co2)cc1
InChIInChI=1S/C20H19F3N4O2/c1-13-2-6-15(7-3-13)18-27-16(12-28-18)11-26-19(24)25-10-14-4-8-17(9-5-14)29-20(21,22)23/h2-9,12H,10-11H2,1H3,(H3,24,25,26)
InChIKeyYURPEPIDKVMZLJ-UHFFFAOYSA-N
XLogP4.15
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597968
1-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111822653
2-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599690
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599459
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599317
1-[(4-bromothiophen-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599137
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599906
1-(2-methoxy-2-methylpropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111814717
1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599149
1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111600158

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111813942) is 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is Cc1ccc(-c2nc(CN/C(N)=N/Cc3ccc(OC(F)(F)F)cc3)co2)cc1.
What is the InChIKey of 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is YURPEPIDKVMZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-13-2-6-15(7-3-13)18-27-16(12-28-18)11-26-19(24)25-10-14-4-8-17(9-5-14)29-20(21,22)23/h2-9,12H,10-11H2,1H3,(H3,24,25,26).
What are the key properties of 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 404.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111813942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).