1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide

C19H23FIN3O2 — CID 111266924

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC1COc2ccccc2O1.I
InChIInChI=1S/C19H22FN3O2.HI/c1-2-21-19(22-11-14-7-3-4-8-16(14)20)23-12-15-13-24-17-9-5-6-10-18(17)25-15;/h3-10,15H,2,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyQQTIJSYQGFVJRG-UHFFFAOYSA-N
MW471.31 g/mol
LogP3.34
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111266924) has the molecular formula C19H23FIN3O2 and a molecular weight of 471.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111266924
Molecular FormulaC19H23FIN3O2
Molecular Weight471.31 g/mol
Exact Mass471.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC1COc2ccccc2O1.I
InChIInChI=1S/C19H22FN3O2.HI/c1-2-21-19(22-11-14-7-3-4-8-16(14)20)23-12-15-13-24-17-9-5-6-10-18(17)25-15;/h3-10,15H,2,11-13H2,1H3,(H2,21,22,23);1H
InChIKeyQQTIJSYQGFVJRG-UHFFFAOYSA-N
XLogP3.34
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 53.34
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111271049
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111218124
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111271046
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111270790
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111270207
4-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111270264
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111271136
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602358
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111270682
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617450
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586932
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111799630

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (CID 111266924) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCC1COc2ccccc2O1.I.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is QQTIJSYQGFVJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O2.HI/c1-2-21-19(22-11-14-7-3-4-8-16(14)20)23-12-15-13-24-17-9-5-6-10-18(17)25-15;/h3-10,15H,2,11-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 471.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111266924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).