1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

C20H29N3O3 — CID 109378033

IUPAC1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/C2C3CCOC3C23CCC3)c1
InChIInChI=1S/C20H29N3O3/c1-3-24-13-6-7-16(25-4-2)15(12-13)22-19(21)23-17-14-8-11-26-18(14)20(17)9-5-10-20/h6-7,12,14,17-18H,3-5,8-11H2,1-2H3,(H3,21,22,23)
InChIKeyMXCZJSNMUNWUCM-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.17
Rot. Bonds6

About 1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109378033) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109378033
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/C2C3CCOC3C23CCC3)c1
InChIInChI=1S/C20H29N3O3/c1-3-24-13-6-7-16(25-4-2)15(12-13)22-19(21)23-17-14-8-11-26-18(14)20(17)9-5-10-20/h6-7,12,14,17-18H,3-5,8-11H2,1-2H3,(H3,21,22,23)
InChIKeyMXCZJSNMUNWUCM-UHFFFAOYSA-N
XLogP3.17
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.17
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-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378029
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394358
1-[2-(methoxymethyl)phenyl]-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394328
1-(3,5-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378022
2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 109378062
1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394367
1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
CID 119148269
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
1-(2,5-diethoxyphenyl)-2-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 111911833
1-(2,5-diethoxyphenyl)-2-[2-(oxan-4-yl)-1-phenylethyl]guanidine
CID 110027131
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391886
1-(2,5-diethoxyphenyl)-2-[2-(2,6-difluorophenyl)cyclopropyl]guanidine
CID 111815388

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109378033) is 1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is CCOc1ccc(OCC)c(N/C(N)=N/C2C3CCOC3C23CCC3)c1.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is MXCZJSNMUNWUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-3-24-13-6-7-16(25-4-2)15(12-13)22-19(21)23-17-14-8-11-26-18(14)20(17)9-5-10-20/h6-7,12,14,17-18H,3-5,8-11H2,1-2H3,(H3,21,22,23).
What are the key properties of 1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 359.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109378033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).