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

C21H27FIN3O2 — CID 110951793

IUPAC1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H26FN3O2.HI/c1-3-23-21(25(2)13-16-7-5-4-6-8-16)24-10-9-17-11-19(22)12-18-14-26-15-27-20(17)18;/h4-8,11-12H,3,9-10,13-15H2,1-2H3,(H,23,24);1H
InChIKeyGOZKIDDPNXLWGH-UHFFFAOYSA-N
MW499.37 g/mol
LogP3.95
Rot. Bonds6

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

1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide (PubChem CID 110951793) has the molecular formula C21H27FIN3O2 and a molecular weight of 499.37 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide
PubChem CID110951793
Molecular FormulaC21H27FIN3O2
Molecular Weight499.37 g/mol
Exact Mass499.11
IUPAC Name1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H26FN3O2.HI/c1-3-23-21(25(2)13-16-7-5-4-6-8-16)24-10-9-17-11-19(22)12-18-14-26-15-27-20(17)18;/h4-8,11-12H,3,9-10,13-15H2,1-2H3,(H,23,24);1H
InChIKeyGOZKIDDPNXLWGH-UHFFFAOYSA-N
XLogP3.95
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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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-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;hydroiodide
CID 111307119
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111198623
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111307120
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961978
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949936
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289309
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111069970
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-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361837
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288128

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide (CID 110951793) is 1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CCc1cc(F)cc2c1OCOC2)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide?
The InChIKey is GOZKIDDPNXLWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2.HI/c1-3-23-21(25(2)13-16-7-5-4-6-8-16)24-10-9-17-11-19(22)12-18-14-26-15-27-20(17)18;/h4-8,11-12H,3,9-10,13-15H2,1-2H3,(H,23,24);1H.
What are the key properties of 1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide?
1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide has a molecular weight of 499.37 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 110951793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).