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

C17H29FIN3O2 — CID 111970875

IUPAC1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCCOc1cccc(F)c1.I
InChIInChI=1S/C17H28FN3O2.HI/c1-14(2)7-10-22-11-8-20-17(19-3)21-9-12-23-16-6-4-5-15(18)13-16;/h4-6,13-14H,7-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyISYMGXSYBPGNEG-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.05
Rot. Bonds10

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

1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111970875) has the molecular formula C17H29FIN3O2 and a molecular weight of 453.34 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111970875
Molecular FormulaC17H29FIN3O2
Molecular Weight453.34 g/mol
Exact Mass453.13
IUPAC Name1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCCOc1cccc(F)c1.I
InChIInChI=1S/C17H28FN3O2.HI/c1-14(2)7-10-22-11-8-20-17(19-3)21-9-12-23-16-6-4-5-15(18)13-16;/h4-6,13-14H,7-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyISYMGXSYBPGNEG-UHFFFAOYSA-N
XLogP3.05
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.05
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-ethoxyethyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 111894291
2-methyl-1-(3-methylbutyl)-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 110978538
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111902045
1-cyclopentyl-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110990204
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682003
1-[(2-ethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111880346
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111864775
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 111180331
1-(2-ethoxyethyl)-3-[2-(3-fluorophenoxy)propyl]-2-methylguanidine
CID 111682004
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111878250
N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111681760
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006679

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111970875) is 1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCC(C)C)NCCOc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is ISYMGXSYBPGNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2.HI/c1-14(2)7-10-22-11-8-20-17(19-3)21-9-12-23-16-6-4-5-15(18)13-16;/h4-6,13-14H,7-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 453.34 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111970875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).