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

C21H25F2N3O2 — CID 111361837

IUPAC1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccccc1F)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C21H25F2N3O2/c1-2-24-21(25-9-7-15-5-3-4-6-19(15)23)26-10-8-16-11-18(22)12-17-13-27-14-28-20(16)17/h3-6,11-12H,2,7-10,13-14H2,1H3,(H2,24,25,26)
InChIKeyDVLOMHZAXQJHAX-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.17
Rot. Bonds7

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

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine (PubChem CID 111361837) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine
PubChem CID111361837
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC Name1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccccc1F)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C21H25F2N3O2/c1-2-24-21(25-9-7-15-5-3-4-6-19(15)23)26-10-8-16-11-18(22)12-17-13-27-14-28-20(16)17/h3-6,11-12H,2,7-10,13-14H2,1H3,(H2,24,25,26)
InChIKeyDVLOMHZAXQJHAX-UHFFFAOYSA-N
XLogP3.17
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111198623
2-(3-butoxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111238900
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976372
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-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556086
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-methylphenyl)methyl]guanidine;hydroiodide
CID 111900678
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409436
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610597
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603217
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111397355
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111255619

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine (CID 111361837) is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine is CCN/C(=N\CCc1ccccc1F)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine?
The InChIKey is DVLOMHZAXQJHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-2-24-21(25-9-7-15-5-3-4-6-19(15)23)26-10-8-16-11-18(22)12-17-13-27-14-28-20(16)17/h3-6,11-12H,2,7-10,13-14H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine?
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine has a molecular weight of 389.45 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111361837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).