1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

C21H38N4O — CID 109392274

IUPAC1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C21H38N4O/c1-4-22-19(23-15-20(2,3)25-12-6-5-7-13-25)24-17-16-9-14-26-18(16)21(17)10-8-11-21/h16-18H,4-15H2,1-3H3,(H2,22,23,24)
InChIKeyWGZBVJKQZQPXLW-UHFFFAOYSA-N
MW362.56 g/mol
LogP2.76
Rot. Bonds5

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

1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109392274) has the molecular formula C21H38N4O and a molecular weight of 362.56 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109392274
Molecular FormulaC21H38N4O
Molecular Weight362.56 g/mol
Exact Mass362.30
IUPAC Name1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C21H38N4O/c1-4-22-19(23-15-20(2,3)25-12-6-5-7-13-25)24-17-16-9-14-26-18(16)21(17)10-8-11-21/h16-18H,4-15H2,1-3H3,(H2,22,23,24)
InChIKeyWGZBVJKQZQPXLW-UHFFFAOYSA-N
XLogP2.76
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 52.76
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-2-(2-methyl-2-morpholin-4-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402304
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402376
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396181
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393706
1-ethyl-2-(3-methylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391258
1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109395924
tert-butyl N-[2-[[ethylamino-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 109396465
1-cyclopropyl-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 110988858
2-(3-butoxypropyl)-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391861
1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396683
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109404232
1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391353

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109392274) is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is CCN/C(=N\CC(C)(C)N1CCCCC1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is WGZBVJKQZQPXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N4O/c1-4-22-19(23-15-20(2,3)25-12-6-5-7-13-25)24-17-16-9-14-26-18(16)21(17)10-8-11-21/h16-18H,4-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 362.56 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109392274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).