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

C23H35N3O3 — CID 109391886

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCOc1ccc(CCN/C(=N\C)NC2C3CCOC3C23CCC3)cc1OCC
InChIInChI=1S/C23H35N3O3/c1-4-27-18-8-7-16(15-19(18)28-5-2)9-13-25-22(24-3)26-20-17-10-14-29-21(17)23(20)11-6-12-23/h7-8,15,17,20-21H,4-6,9-14H2,1-3H3,(H2,24,25,26)
InChIKeyVKAUTBSORJQNEF-UHFFFAOYSA-N
MW401.55 g/mol
LogP3.15
Rot. Bonds8

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

1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109391886) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109391886
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCOc1ccc(CCN/C(=N\C)NC2C3CCOC3C23CCC3)cc1OCC
InChIInChI=1S/C23H35N3O3/c1-4-27-18-8-7-16(15-19(18)28-5-2)9-13-25-22(24-3)26-20-17-10-14-29-21(17)23(20)11-6-12-23/h7-8,15,17,20-21H,4-6,9-14H2,1-3H3,(H2,24,25,26)
InChIKeyVKAUTBSORJQNEF-UHFFFAOYSA-N
XLogP3.15
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401642
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403825
N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide
CID 109404107
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391511
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393254
1-butyl-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401258
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109395876
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401571
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393444
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403644
2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
2-methyl-1-(2-methylsulfanylethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402606

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109391886) is 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is CCOc1ccc(CCN/C(=N\C)NC2C3CCOC3C23CCC3)cc1OCC.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is VKAUTBSORJQNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-4-27-18-8-7-16(15-19(18)28-5-2)9-13-25-22(24-3)26-20-17-10-14-29-21(17)23(20)11-6-12-23/h7-8,15,17,20-21H,4-6,9-14H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 401.55 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109391886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).