1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C20H24F3N3O2 — CID 109403499

IUPAC1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCOCc1ccccc1OC)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N3O2/c1-24-19(26-13-15-7-9-17(10-8-15)20(21,22)23)25-11-12-28-14-16-5-3-4-6-18(16)27-2/h3-10H,11-14H2,1-2H3,(H2,24,25,26)
InChIKeyBUGHBUUDWGGKPY-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.60
Rot. Bonds8

About 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 109403499) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID109403499
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCOCc1ccccc1OC)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N3O2/c1-24-19(26-13-15-7-9-17(10-8-15)20(21,22)23)25-11-12-28-14-16-5-3-4-6-18(16)27-2/h3-10H,11-14H2,1-2H3,(H2,24,25,26)
InChIKeyBUGHBUUDWGGKPY-UHFFFAOYSA-N
XLogP3.60
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 109401963
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109401435
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109401434
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111339338
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine;hydroiodide
CID 109406639
1-tert-butyl-3-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methylguanidine
CID 109400727
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 109401108
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109404905
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268488
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295562
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778467
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 109403770

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 109403499) is 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCCOCc1ccccc1OC)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is BUGHBUUDWGGKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-24-19(26-13-15-7-9-17(10-8-15)20(21,22)23)25-11-12-28-14-16-5-3-4-6-18(16)27-2/h3-10H,11-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 395.43 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109403499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).