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

C18H21FIN3O3 — CID 119117214

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCOc1ccccc1F)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H20FN3O3.HI/c19-14-4-1-2-5-15(14)25-11-8-21-18(20)22-13-6-7-16-17(12-13)24-10-3-9-23-16;/h1-2,4-7,12H,3,8-11H2,(H3,20,21,22);1H
InChIKeyAKODPNPWPDTNBL-UHFFFAOYSA-N
MW473.29 g/mol
LogP3.41
Rot. Bonds5

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide (PubChem CID 119117214) has the molecular formula C18H21FIN3O3 and a molecular weight of 473.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide
PubChem CID119117214
Molecular FormulaC18H21FIN3O3
Molecular Weight473.29 g/mol
Exact Mass473.06
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCOc1ccccc1F)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H20FN3O3.HI/c19-14-4-1-2-5-15(14)25-11-8-21-18(20)22-13-6-7-16-17(12-13)24-10-3-9-23-16;/h1-2,4-7,12H,3,8-11H2,(H3,20,21,22);1H
InChIKeyAKODPNPWPDTNBL-UHFFFAOYSA-N
XLogP3.41
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111805647
2-[2-(3,4-difluorophenoxy)ethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111806155
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111031529
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-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820651
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111600704
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-ethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111100175
2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenoxy)ethyl]guanidine
CID 111071989
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033104
2-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111053102
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024734

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide (CID 119117214) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide is I.N/C(=N\CCOc1ccccc1F)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is AKODPNPWPDTNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3.HI/c19-14-4-1-2-5-15(14)25-11-8-21-18(20)22-13-6-7-16-17(12-13)24-10-3-9-23-16;/h1-2,4-7,12H,3,8-11H2,(H3,20,21,22);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 473.29 g/mol, XLogP of 3.41, 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)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119117214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).