1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

C17H19F3IN3O2 — CID 111072968

IUPAC1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCOc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C17H18F3N3O2.HI/c1-24-15-8-3-2-7-14(15)23-16(21)22-9-10-25-13-6-4-5-12(11-13)17(18,19)20;/h2-8,11H,9-10H2,1H3,(H3,21,22,23);1H
InChIKeyBJYOWFAEIDUSBG-UHFFFAOYSA-N
MW481.26 g/mol
LogP4.14
Rot. Bonds6

About 1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (PubChem CID 111072968) has the molecular formula C17H19F3IN3O2 and a molecular weight of 481.26 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
PubChem CID111072968
Molecular FormulaC17H19F3IN3O2
Molecular Weight481.26 g/mol
Exact Mass481.05
IUPAC Name1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/CCOc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C17H18F3N3O2.HI/c1-24-15-8-3-2-7-14(15)23-16(21)22-9-10-25-13-6-4-5-12(11-13)17(18,19)20;/h2-8,11H,9-10H2,1H3,(H3,21,22,23);1H
InChIKeyBJYOWFAEIDUSBG-UHFFFAOYSA-N
XLogP4.14
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.26
LogP ≤ 54.14
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111031973
N-[3-[2-[[amino-(2-methoxyanilino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111101620
2-[2-(4-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036195
2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111071449
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
1-(3,4-dimethoxyphenyl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805639
2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111057887
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
2-[2-(3-methoxyphenoxy)ethyl]-1-phenylguanidine
CID 100667411
2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111807687
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
1-(2-methoxyphenyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111082128

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (CID 111072968) is 1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is COc1ccccc1N/C(N)=N/CCOc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The InChIKey is BJYOWFAEIDUSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2.HI/c1-24-15-8-3-2-7-14(15)23-16(21)22-9-10-25-13-6-4-5-12(11-13)17(18,19)20;/h2-8,11H,9-10H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide has a molecular weight of 481.26 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111072968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).