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

C17H27FIN3O3 — CID 75371558

IUPAC1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)NC(C)COC.I
InChIInChI=1S/C17H26FN3O3.HI/c1-4-19-17(21-12(2)9-22-3)20-6-5-13-7-15(18)8-14-10-23-11-24-16(13)14;/h7-8,12H,4-6,9-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyGBPMJBQDTDHGPZ-UHFFFAOYSA-N
MW467.32 g/mol
LogP2.44
Rot. Bonds7

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

1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 75371558) has the molecular formula C17H27FIN3O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID75371558
Molecular FormulaC17H27FIN3O3
Molecular Weight467.32 g/mol
Exact Mass467.11
IUPAC Name1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)NC(C)COC.I
InChIInChI=1S/C17H26FN3O3.HI/c1-4-19-17(21-12(2)9-22-3)20-6-5-13-7-15(18)8-14-10-23-11-24-16(13)14;/h7-8,12H,4-6,9-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyGBPMJBQDTDHGPZ-UHFFFAOYSA-N
XLogP2.44
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 52.44
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'}

Analyze 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)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

1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949936
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976372
2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111255619
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361837
2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111238900
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956609
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111198623
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111397355
1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111782969
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
1-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 119131003

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 75371558) is 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCc1cc(F)cc2c1OCOC2)NC(C)COC.I.
What is the InChIKey of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is GBPMJBQDTDHGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O3.HI/c1-4-19-17(21-12(2)9-22-3)20-6-5-13-7-15(18)8-14-10-23-11-24-16(13)14;/h7-8,12H,4-6,9-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 467.32 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 75371558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).