3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C18H27FIN3O2 — CID 109496659

IUPAC3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C18H26FN3O2.HI/c1-4-5-6-9-22(3)18(20-2)21-8-7-14-10-16(19)11-15-12-23-13-24-17(14)15;/h4,10-11H,1,5-9,12-13H2,2-3H3,(H,20,21);1H
InChIKeyUWUOCLULENUURU-UHFFFAOYSA-N
MW463.34 g/mol
LogP3.33
Rot. Bonds7

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

3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109496659) has the molecular formula C18H27FIN3O2 and a molecular weight of 463.34 g/mol. Its IUPAC name is 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109496659
Molecular FormulaC18H27FIN3O2
Molecular Weight463.34 g/mol
Exact Mass463.11
IUPAC Name3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCc1cc(F)cc2c1OCOC2.I
InChIInChI=1S/C18H26FN3O2.HI/c1-4-5-6-9-22(3)18(20-2)21-8-7-14-10-16(19)11-15-12-23-13-24-17(14)15;/h4,10-11H,1,5-9,12-13H2,2-3H3,(H,20,21);1H
InChIKeyUWUOCLULENUURU-UHFFFAOYSA-N
XLogP3.33
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497704
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307119
3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-hept-6-enyl-1-methylguanidine
CID 109483733
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111307120
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286989
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289309
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288128
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111691157
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556206
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199169
1-(3-ethoxypropyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111223147
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 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109496659) is 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCCc1cc(F)cc2c1OCOC2.I.
What is the InChIKey of 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is UWUOCLULENUURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O2.HI/c1-4-5-6-9-22(3)18(20-2)21-8-7-14-10-16(19)11-15-12-23-13-24-17(14)15;/h4,10-11H,1,5-9,12-13H2,2-3H3,(H,20,21);1H.
What are the key properties of 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 463.34 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109496659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).