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

C16H19FIN3O2 — CID 111057887

IUPAC2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCOc2cccc(F)c2)c1.I
InChIInChI=1S/C16H18FN3O2.HI/c1-21-14-6-3-5-13(11-14)20-16(18)19-8-9-22-15-7-2-4-12(17)10-15;/h2-7,10-11H,8-9H2,1H3,(H3,18,19,20);1H
InChIKeyYUULIDHUJQXWJS-UHFFFAOYSA-N
MW431.25 g/mol
LogP3.26
Rot. Bonds6

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

2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111057887) has the molecular formula C16H19FIN3O2 and a molecular weight of 431.25 g/mol. Its IUPAC name is 2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111057887
Molecular FormulaC16H19FIN3O2
Molecular Weight431.25 g/mol
Exact Mass431.05
IUPAC Name2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CCOc2cccc(F)c2)c1.I
InChIInChI=1S/C16H18FN3O2.HI/c1-21-14-6-3-5-13(11-14)20-16(18)19-8-9-22-15-7-2-4-12(17)10-15;/h2-7,10-11H,8-9H2,1H3,(H3,18,19,20);1H
InChIKeyYUULIDHUJQXWJS-UHFFFAOYSA-N
XLogP3.26
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 53.26
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

2-[2-(2,4-difluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111752173
1-(3-methoxyphenyl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 111031972
2-[2-(3-methoxyphenoxy)ethyl]-1-phenylguanidine
CID 100667411
1-(3,4-dimethylphenyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111057914
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111032367
N-[3-[2-[[amino-(4-methoxyanilino)methylidene]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111101624
2-[2-(2-tert-butylphenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111807687
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
2-[2-(3,5-difluorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111090273
2-[2-(3-fluorophenoxy)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111820519
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943
2-[2-(3-fluorophenyl)-2-methylpropyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111816381

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111057887) is 2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CCOc2cccc(F)c2)c1.I.
What is the InChIKey of 2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is YUULIDHUJQXWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2.HI/c1-21-14-6-3-5-13(11-14)20-16(18)19-8-9-22-15-7-2-4-12(17)10-15;/h2-7,10-11H,8-9H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 431.25 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenoxy)ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111057887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).