2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C20H19F3N4O — CID 111267725

IUPAC2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C20H19F3N4O/c1-24-19(25-12-14-6-5-9-16(10-14)20(21,22)23)26-13-17-11-18(28-27-17)15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H2,24,25,26)
InChIKeyZJXXYTKPQFPHIB-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.23
Rot. Bonds5

About 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267725) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267725
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C20H19F3N4O/c1-24-19(25-12-14-6-5-9-16(10-14)20(21,22)23)26-13-17-11-18(28-27-17)15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H2,24,25,26)
InChIKeyZJXXYTKPQFPHIB-UHFFFAOYSA-N
XLogP4.23
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111395485
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111357982
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-propylguanidine;hydroiodide
CID 111226744
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111229663
1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111621305
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111609864
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393871
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111609863
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111247767

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267725) is 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(C(F)(F)F)c1)NCc1cc(-c2ccccc2)on1.
What is the InChIKey of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is ZJXXYTKPQFPHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O/c1-24-19(25-12-14-6-5-9-16(10-14)20(21,22)23)26-13-17-11-18(28-27-17)15-7-3-2-4-8-15/h2-11H,12-13H2,1H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 388.39 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).