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

C22H27FIN3O3 — CID 111556206

IUPAC1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C22H26FN3O3.HI/c1-3-10-28-20-7-5-4-6-17(20)13-26-22(24-2)25-9-8-16-11-19(23)12-18-14-27-15-29-21(16)18;/h3-7,11-12H,1,8-10,13-15H2,2H3,(H2,24,25,26);1H
InChIKeyWWJBFJRDMCXHIP-UHFFFAOYSA-N
MW527.38 g/mol
LogP3.78
Rot. Bonds8

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

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111556206) has the molecular formula C22H27FIN3O3 and a molecular weight of 527.38 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111556206
Molecular FormulaC22H27FIN3O3
Molecular Weight527.38 g/mol
Exact Mass527.11
IUPAC Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C22H26FN3O3.HI/c1-3-10-28-20-7-5-4-6-17(20)13-26-22(24-2)25-9-8-16-11-19(23)12-18-14-27-15-29-21(16)18;/h3-7,11-12H,1,8-10,13-15H2,2H3,(H2,24,25,26);1H
InChIKeyWWJBFJRDMCXHIP-UHFFFAOYSA-N
XLogP3.78
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.38
LogP ≤ 53.78
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556086
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111879495
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889916
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111849478
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377253
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258497
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199169
1-[(2-chlorophenyl)methyl]-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-methylguanidine;hydroiodide
CID 119130532
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682159
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377254
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 119131007

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111556206) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NCCc1cc(F)cc2c1OCOC2.I.
What is the InChIKey of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WWJBFJRDMCXHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3.HI/c1-3-10-28-20-7-5-4-6-17(20)13-26-22(24-2)25-9-8-16-11-19(23)12-18-14-27-15-29-21(16)18;/h3-7,11-12H,1,8-10,13-15H2,2H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 527.38 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111556206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).