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

C18H25N3O — CID 109378029

IUPAC1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCc1ccc(N/C(N)=N/C2C3CCOC3C23CCC3)cc1
InChIInChI=1S/C18H25N3O/c1-2-12-4-6-13(7-5-12)20-17(19)21-15-14-8-11-22-16(14)18(15)9-3-10-18/h4-7,14-16H,2-3,8-11H2,1H3,(H3,19,20,21)
InChIKeyMEVLGPZOZUYKQX-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.93
Rot. Bonds3

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

1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109378029) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109378029
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCc1ccc(N/C(N)=N/C2C3CCOC3C23CCC3)cc1
InChIInChI=1S/C18H25N3O/c1-2-12-4-6-13(7-5-12)20-17(19)21-15-14-8-11-22-16(14)18(15)9-3-10-18/h4-7,14-16H,2-3,8-11H2,1H3,(H3,19,20,21)
InChIKeyMEVLGPZOZUYKQX-UHFFFAOYSA-N
XLogP2.93
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.93
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-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394358
1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394367
1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378026
1-(3,5-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378022
1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378033
1-[2-(methoxymethyl)phenyl]-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394328
1-cyclopropyl-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109377423
2-cyclobutyl-1-(4-ethylphenyl)guanidine
CID 119146745
2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 109378062
2-(3-ethoxyspiro[3.3]heptan-1-yl)-1-(4-ethylphenyl)guanidine
CID 111819858
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-(4-ethylphenyl)guanidine
CID 120666058
2-(2,2-dimethylcyclopropyl)-1-(4-ethylphenyl)guanidine
CID 119120242

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109378029) is 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is CCc1ccc(N/C(N)=N/C2C3CCOC3C23CCC3)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is MEVLGPZOZUYKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O/c1-2-12-4-6-13(7-5-12)20-17(19)21-15-14-8-11-22-16(14)18(15)9-3-10-18/h4-7,14-16H,2-3,8-11H2,1H3,(H3,19,20,21).
What are the key properties of 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 299.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109378029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).