3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine

C18H24FN3O3 — CID 111419085

IUPAC3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)c1ccco1)N(C)CCOc1ccc(F)cc1
InChIInChI=1S/C18H24FN3O3/c1-3-20-18(21-13-16(23)17-5-4-11-25-17)22(2)10-12-24-15-8-6-14(19)7-9-15/h4-9,11,16,23H,3,10,12-13H2,1-2H3,(H,20,21)
InChIKeyRRYOOODUDQVJAT-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.43
Rot. Bonds8

About 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine

3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine (PubChem CID 111419085) has the molecular formula C18H24FN3O3 and a molecular weight of 349.41 g/mol. Its IUPAC name is 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
PubChem CID111419085
Molecular FormulaC18H24FN3O3
Molecular Weight349.41 g/mol
Exact Mass349.18
IUPAC Name3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
SMILESCCN/C(=N\CC(O)c1ccco1)N(C)CCOc1ccc(F)cc1
InChIInChI=1S/C18H24FN3O3/c1-3-20-18(21-13-16(23)17-5-4-11-25-17)22(2)10-12-24-15-8-6-14(19)7-9-15/h4-9,11,16,23H,3,10,12-13H2,1-2H3,(H,20,21)
InChIKeyRRYOOODUDQVJAT-UHFFFAOYSA-N
XLogP2.43
TPSA70.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.43
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-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
CID 111308452
3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine
CID 111419539
1-[2-(3-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine;hydroiodide
CID 111419208
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-[2-(4-methoxyphenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111981844
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277410
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylguanidine;hydroiodide
CID 109393021
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274485
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111419014
3-ethyl-1-methyl-2-(2-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine
CID 111274215
3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-1-[(2-methoxyphenyl)methyl]-1-methylguanidine
CID 111282625
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine (CID 111419085) is 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine is CCN/C(=N\CC(O)c1ccco1)N(C)CCOc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine?
The InChIKey is RRYOOODUDQVJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O3/c1-3-20-18(21-13-16(23)17-5-4-11-25-17)22(2)10-12-24-15-8-6-14(19)7-9-15/h4-9,11,16,23H,3,10,12-13H2,1-2H3,(H,20,21).
What are the key properties of 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine?
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine has a molecular weight of 349.41 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(4-fluorophenoxy)ethyl]-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine is sourced from PubChem (CID 111419085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).