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

C22H35FIN3O3 — CID 111397355

IUPAC2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C22H34FN3O3.HI/c1-2-24-22(25-10-6-12-28-20-7-4-3-5-8-20)26-11-9-17-13-19(23)14-18-15-27-16-29-21(17)18;/h13-14,20H,2-12,15-16H2,1H3,(H2,24,25,26);1H
InChIKeyDNWCJRVCYDPMHY-UHFFFAOYSA-N
MW535.44 g/mol
LogP4.15
Rot. Bonds9

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

2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide (PubChem CID 111397355) has the molecular formula C22H35FIN3O3 and a molecular weight of 535.44 g/mol. Its IUPAC name is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
PubChem CID111397355
Molecular FormulaC22H35FIN3O3
Molecular Weight535.44 g/mol
Exact Mass535.17
IUPAC Name2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC1CCCCC1)NCCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C22H34FN3O3.HI/c1-2-24-22(25-10-6-12-28-20-7-4-3-5-8-20)26-11-9-17-13-19(23)14-18-15-27-16-29-21(17)18;/h13-14,20H,2-12,15-16H2,1H3,(H2,24,25,26);1H
InChIKeyDNWCJRVCYDPMHY-UHFFFAOYSA-N
XLogP4.15
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.44
LogP ≤ 54.15
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'}

Analyze 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111238900
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976372
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-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361837
1-(cyclohexylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119130299
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610597
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111888588
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136114
1-(3-ethoxypropyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111223147
1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119151396
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556086
1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111945669

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide (CID 111397355) is 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOC1CCCCC1)NCCc1cc(F)cc2c1OCOC2.I.
What is the InChIKey of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide?
The InChIKey is DNWCJRVCYDPMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O3.HI/c1-2-24-22(25-10-6-12-28-20-7-4-3-5-8-20)26-11-9-17-13-19(23)14-18-15-27-16-29-21(17)18;/h13-14,20H,2-12,15-16H2,1H3,(H2,24,25,26);1H.
What are the key properties of 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide?
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide has a molecular weight of 535.44 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111397355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).