1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide

C16H27FIN3O2 — CID 111714085

IUPAC1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)c1ccc(F)cc1)NCCOCC.I
InChIInChI=1S/C16H26FN3O2.HI/c1-4-18-16(19-10-11-22-5-2)20-12-15(21-3)13-6-8-14(17)9-7-13;/h6-9,15H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyFGDXLDDSOMYICO-UHFFFAOYSA-N
MW439.31 g/mol
LogP2.72
Rot. Bonds9

About 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide

1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide (PubChem CID 111714085) has the molecular formula C16H27FIN3O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
PubChem CID111714085
Molecular FormulaC16H27FIN3O2
Molecular Weight439.31 g/mol
Exact Mass439.11
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)c1ccc(F)cc1)NCCOCC.I
InChIInChI=1S/C16H26FN3O2.HI/c1-4-18-16(19-10-11-22-5-2)20-12-15(21-3)13-6-8-14(17)9-7-13;/h6-9,15H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyFGDXLDDSOMYICO-UHFFFAOYSA-N
XLogP2.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 52.72
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-(4-ethoxybutyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111714048
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111999372
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111990669
1-(3-ethoxypropyl)-3-ethyl-2-(2-methoxy-2-phenylethyl)guanidine
CID 111222703
1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713825
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine
CID 111714042
2-[2-(3-chlorophenyl)-2-methoxyethyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111691090
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111713844
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111713928
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-(3-methoxypropyl)guanidine
CID 110973257
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231368
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410384

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide (CID 111714085) is 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide is CCN/C(=N\CC(OC)c1ccc(F)cc1)NCCOCC.I.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The InChIKey is FGDXLDDSOMYICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2.HI/c1-4-18-16(19-10-11-22-5-2)20-12-15(21-3)13-6-8-14(17)9-7-13;/h6-9,15H,4-5,10-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide has a molecular weight of 439.31 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111714085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).