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

C19H35N3O2 — CID 109393706

IUPAC1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NC1C2CCOC2C12CCC2
InChIInChI=1S/C19H35N3O2/c1-6-20-17(21-12-14(23-5)18(2,3)4)22-15-13-8-11-24-16(13)19(15)9-7-10-19/h13-16H,6-12H2,1-5H3,(H2,20,21,22)
InChIKeySUWCILIWYDLSEJ-UHFFFAOYSA-N
MW337.51 g/mol
LogP2.56
Rot. Bonds5

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

1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109393706) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109393706
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NC1C2CCOC2C12CCC2
InChIInChI=1S/C19H35N3O2/c1-6-20-17(21-12-14(23-5)18(2,3)4)22-15-13-8-11-24-16(13)19(15)9-7-10-19/h13-16H,6-12H2,1-5H3,(H2,20,21,22)
InChIKeySUWCILIWYDLSEJ-UHFFFAOYSA-N
XLogP2.56
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 52.56
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-(3-methylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391258
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392274
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-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 109393681
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-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-2-ylpropyl)guanidine
CID 109393374
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109492721
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402304
1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109393373
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
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393459

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109393706) is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is CCN/C(=N\CC(OC)C(C)(C)C)NC1C2CCOC2C12CCC2.
What is the InChIKey of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is SUWCILIWYDLSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O2/c1-6-20-17(21-12-14(23-5)18(2,3)4)22-15-13-8-11-24-16(13)19(15)9-7-10-19/h13-16H,6-12H2,1-5H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 337.51 g/mol, XLogP of 2.56, 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-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109393706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).