1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

C20H28FN3O — CID 109391824

IUPAC1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCN/C(=N\CCc1ccc(F)cc1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C20H28FN3O/c1-2-22-19(23-12-8-14-4-6-15(21)7-5-14)24-17-16-9-13-25-18(16)20(17)10-3-11-20/h4-7,16-18H,2-3,8-13H2,1H3,(H2,22,23,24)
InChIKeyYEEFNOUSDSYHSS-UHFFFAOYSA-N
MW345.46 g/mol
LogP2.88
Rot. Bonds5

About 1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109391824) has the molecular formula C20H28FN3O and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109391824
Molecular FormulaC20H28FN3O
Molecular Weight345.46 g/mol
Exact Mass345.22
IUPAC Name1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCN/C(=N\CCc1ccc(F)cc1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C20H28FN3O/c1-2-22-19(23-12-8-14-4-6-15(21)7-5-14)24-17-16-9-13-25-18(16)20(17)10-3-11-20/h4-7,16-18H,2-3,8-13H2,1H3,(H2,22,23,24)
InChIKeyYEEFNOUSDSYHSS-UHFFFAOYSA-N
XLogP2.88
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-2-(3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391716
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393254
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403077
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393165
1-ethyl-2-(3-methylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391258
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402692
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393119
1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391353
1-ethyl-2-[2-(4-methoxyphenoxy)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109392957
1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 109404481
1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396534
2-(3-butoxypropyl)-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391861

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109391824) is 1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is CCN/C(=N\CCc1ccc(F)cc1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is YEEFNOUSDSYHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O/c1-2-22-19(23-12-8-14-4-6-15(21)7-5-14)24-17-16-9-13-25-18(16)20(17)10-3-11-20/h4-7,16-18H,2-3,8-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 345.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109391824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).