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

C24H35FN4O — CID 109405425

IUPAC2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESCC/N=C(\NC1CCN(c2cccc(F)c2)CC1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C24H35FN4O/c1-2-26-23(28-21-20-10-15-30-22(20)24(21)11-3-4-12-24)27-18-8-13-29(14-9-18)19-7-5-6-17(25)16-19/h5-7,16,18,20-22H,2-4,8-15H2,1H3,(H2,26,27,28)
InChIKeyQSTCOHJCRPAZDI-UHFFFAOYSA-N
MW414.57 g/mol
LogP3.70
Rot. Bonds4

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

2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (PubChem CID 109405425) has the molecular formula C24H35FN4O and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.

Molecular Properties

Compound Name2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
PubChem CID109405425
Molecular FormulaC24H35FN4O
Molecular Weight414.57 g/mol
Exact Mass414.28
IUPAC Name2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESCC/N=C(\NC1CCN(c2cccc(F)c2)CC1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C24H35FN4O/c1-2-26-23(28-21-20-10-15-30-22(20)24(21)11-3-4-12-24)27-18-8-13-29(14-9-18)19-7-5-6-17(25)16-19/h5-7,16,18,20-22H,2-4,8-15H2,1H3,(H2,26,27,28)
InChIKeyQSTCOHJCRPAZDI-UHFFFAOYSA-N
XLogP3.70
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.70
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

2-ethyl-1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109405029
1-(1-cyclopropylpiperidin-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393904
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395235
2-[4-[(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 109405128
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
CID 119162149
1-(1-cyclopentylpyrrolidin-3-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109405640
N'-ethyl-4-(3-methoxyphenyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109392077
2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393942
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407392
2-ethyl-1-propan-2-yl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401100
1-butan-2-yl-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109400614
1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393998

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The IUPAC name of 2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (CID 109405425) is 2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.
What is the SMILES notation for 2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The canonical SMILES for 2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is CC/N=C(\NC1CCN(c2cccc(F)c2)CC1)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The InChIKey is QSTCOHJCRPAZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O/c1-2-26-23(28-21-20-10-15-30-22(20)24(21)11-3-4-12-24)27-18-8-13-29(14-9-18)19-7-5-6-17(25)16-19/h5-7,16,18,20-22H,2-4,8-15H2,1H3,(H2,26,27,28).
What are the key properties of 2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine has a molecular weight of 414.57 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[1-(3-fluorophenyl)piperidin-4-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is sourced from PubChem (CID 109405425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).