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

C23H26FN3O3 — CID 111603217

IUPAC1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C23H26FN3O3/c1-3-25-23(27-12-21-15(2)19-6-4-5-7-20(19)30-21)26-9-8-16-10-18(24)11-17-13-28-14-29-22(16)17/h4-7,10-11H,3,8-9,12-14H2,1-2H3,(H2,25,26,27)
InChIKeyRQXBVHOZRBHWJZ-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.04
Rot. Bonds6

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

1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111603217) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111603217
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1oc2ccccc2c1C)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C23H26FN3O3/c1-3-25-23(27-12-21-15(2)19-6-4-5-7-20(19)30-21)26-9-8-16-10-18(24)11-17-13-28-14-29-22(16)17/h4-7,10-11H,3,8-9,12-14H2,1-2H3,(H2,25,26,27)
InChIKeyRQXBVHOZRBHWJZ-UHFFFAOYSA-N
XLogP4.04
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.04
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'}

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Related Compounds

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-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361837
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-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111198623
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
CID 111594050
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-methoxypropyl)guanidine;hydroiodide
CID 110976372
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine;hydroiodide
CID 111660828
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111603544
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111602489
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111602495

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111603217) is 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is CCN/C(=N\Cc1oc2ccccc2c1C)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is RQXBVHOZRBHWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-3-25-23(27-12-21-15(2)19-6-4-5-7-20(19)30-21)26-9-8-16-10-18(24)11-17-13-28-14-29-22(16)17/h4-7,10-11H,3,8-9,12-14H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 411.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111603217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).