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

C15H25FIN3O — CID 111151555

IUPAC2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCOc1cccc(F)c1.I
InChIInChI=1S/C15H24FN3O.HI/c1-3-5-9-18-15(17-4-2)19-10-11-20-14-8-6-7-13(16)12-14;/h6-8,12H,3-5,9-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyXXKVHERXNINWCL-UHFFFAOYSA-N
MW409.29 g/mol
LogP3.18
Rot. Bonds8

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

2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111151555) has the molecular formula C15H25FIN3O and a molecular weight of 409.29 g/mol. Its IUPAC name is 2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
PubChem CID111151555
Molecular FormulaC15H25FIN3O
Molecular Weight409.29 g/mol
Exact Mass409.10
IUPAC Name2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\NCC)NCCOc1cccc(F)c1.I
InChIInChI=1S/C15H24FN3O.HI/c1-3-5-9-18-15(17-4-2)19-10-11-20-14-8-6-7-13(16)12-14;/h6-8,12H,3-5,9-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyXXKVHERXNINWCL-UHFFFAOYSA-N
XLogP3.18
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethoxyethyl)-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111895756
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 111180331
2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 110952618
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643522
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 110975280
1-ethyl-3-(2-methoxyethyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790089
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712670
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925495
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940231
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954458
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522782

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide (CID 111151555) is 2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide is CCCC/N=C(\NCC)NCCOc1cccc(F)c1.I.
What is the InChIKey of 2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is XXKVHERXNINWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O.HI/c1-3-5-9-18-15(17-4-2)19-10-11-20-14-8-6-7-13(16)12-14;/h6-8,12H,3-5,9-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide?
2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 409.29 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111151555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).