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

C18H28FN3O3 — CID 111945669

IUPAC1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C18H28FN3O3/c1-3-23-9-5-4-7-21-18(20-2)22-8-6-14-10-16(19)11-15-12-24-13-25-17(14)15/h10-11H,3-9,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyOMRFHCKSEQIMGD-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.22
Rot. Bonds9

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

1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine (PubChem CID 111945669) has the molecular formula C18H28FN3O3 and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
PubChem CID111945669
Molecular FormulaC18H28FN3O3
Molecular Weight353.44 g/mol
Exact Mass353.21
IUPAC Name1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C18H28FN3O3/c1-3-23-9-5-4-7-21-18(20-2)22-8-6-14-10-16(19)11-15-12-24-13-25-17(14)15/h10-11H,3-9,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyOMRFHCKSEQIMGD-UHFFFAOYSA-N
XLogP2.22
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.22
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'}

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Related Compounds

1-(3-ethoxypropyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111223147
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199169
1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119151396
1-(cyclohexylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119130299
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-(4-methylphenoxy)ethyl]guanidine
CID 111276989
2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111238900
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610982
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377254
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962985
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976372
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377253

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine (CID 111945669) is 1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine is CCOCCCCN/C(=N\C)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The InChIKey is OMRFHCKSEQIMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O3/c1-3-23-9-5-4-7-21-18(20-2)22-8-6-14-10-16(19)11-15-12-24-13-25-17(14)15/h10-11H,3-9,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine has a molecular weight of 353.44 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111945669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).