1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide

C19H23FIN3O3 — CID 111820651

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)Oc1ccccc1F.I
InChIInChI=1S/C19H22FN3O3.HI/c1-13(26-16-6-3-2-5-15(16)20)12-22-19(21)23-14-7-8-17-18(11-14)25-10-4-9-24-17;/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H3,21,22,23);1H
InChIKeyXGQMRAYUTFEZDM-UHFFFAOYSA-N
MW487.31 g/mol
LogP3.80
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide (PubChem CID 111820651) has the molecular formula C19H23FIN3O3 and a molecular weight of 487.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
PubChem CID111820651
Molecular FormulaC19H23FIN3O3
Molecular Weight487.31 g/mol
Exact Mass487.08
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
SMILESCC(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)Oc1ccccc1F.I
InChIInChI=1S/C19H22FN3O3.HI/c1-13(26-16-6-3-2-5-15(16)20)12-22-19(21)23-14-7-8-17-18(11-14)25-10-4-9-24-17;/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H3,21,22,23);1H
InChIKeyXGQMRAYUTFEZDM-UHFFFAOYSA-N
XLogP3.80
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 119117214
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111814350
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 119148332
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111031529
2-[2-[benzyl(methyl)amino]propyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111810319
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 111799976
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine
CID 111029292
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074706
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805647
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111100175

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide (CID 111820651) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide is CC(C/N=C(\N)Nc1ccc2c(c1)OCCCO2)Oc1ccccc1F.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?
The InChIKey is XGQMRAYUTFEZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3.HI/c1-13(26-16-6-3-2-5-15(16)20)12-22-19(21)23-14-7-8-17-18(11-14)25-10-4-9-24-17;/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H3,21,22,23);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide has a molecular weight of 487.31 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111820651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).