1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

C21H27FIN3O2 — CID 111900678

IUPAC1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C21H26FN3O2.HI/c1-3-23-21(25-12-16-6-4-5-15(2)9-16)24-8-7-17-10-19(22)11-18-13-26-14-27-20(17)18;/h4-6,9-11H,3,7-8,12-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyXFMKMHVVNIYVML-UHFFFAOYSA-N
MW499.37 g/mol
LogP3.92
Rot. Bonds6

About 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111900678) has the molecular formula C21H27FIN3O2 and a molecular weight of 499.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111900678
Molecular FormulaC21H27FIN3O2
Molecular Weight499.37 g/mol
Exact Mass499.11
IUPAC Name1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C21H26FN3O2.HI/c1-3-23-21(25-12-16-6-4-5-15(2)9-16)24-8-7-17-10-19(22)11-18-13-26-14-27-20(17)18;/h4-6,9-11H,3,7-8,12-14H2,1-2H3,(H2,23,24,25);1H
InChIKeyXFMKMHVVNIYVML-UHFFFAOYSA-N
XLogP3.92
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111198623
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603217
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361837
1-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 119131003
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556086
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409436
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610597
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111660828
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
CID 111594050
2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111238900
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119130526
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712764

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide (CID 111900678) is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C)c1)NCCc1cc(F)cc2c1OCOC2.I.
What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XFMKMHVVNIYVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2.HI/c1-3-23-21(25-12-16-6-4-5-15(2)9-16)24-8-7-17-10-19(22)11-18-13-26-14-27-20(17)18;/h4-6,9-11H,3,7-8,12-14H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 499.37 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111900678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).