2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C18H20F3N3O3 — CID 111820568

IUPAC2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccccc1OC(C)C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O3/c1-12(26-16-6-4-3-5-15(16)25-2)11-23-17(22)24-13-7-9-14(10-8-13)27-18(19,20)21/h3-10,12H,11H2,1-2H3,(H3,22,23,24)
InChIKeyRRKYYYOSVALKQJ-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.79
Rot. Bonds7

About 2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111820568) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111820568
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESCOc1ccccc1OC(C)C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H20F3N3O3/c1-12(26-16-6-4-3-5-15(16)25-2)11-23-17(22)24-13-7-9-14(10-8-13)27-18(19,20)21/h3-10,12H,11H2,1-2H3,(H3,22,23,24)
InChIKeyRRKYYYOSVALKQJ-UHFFFAOYSA-N
XLogP3.79
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.79
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

2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[2-(2-chlorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111821479
2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111028998
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
1-(3,4-dimethoxyphenyl)-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111820760
1-(3,4-dimethoxyphenyl)-2-(2-phenoxypropyl)guanidine
CID 111801526
1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820299
2-[2-[benzyl(methyl)amino]propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111810310
2-[2-(4-fluorophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111820314
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111051760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111820568) is 2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is COc1ccccc1OC(C)C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is RRKYYYOSVALKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-12(26-16-6-4-3-5-15(16)25-2)11-23-17(22)24-13-7-9-14(10-8-13)27-18(19,20)21/h3-10,12H,11H2,1-2H3,(H3,22,23,24).
What are the key properties of 2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 383.37 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111820568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).