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

C22H33N3O2 — CID 109393254

IUPAC1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCN/C(=N\CCc1ccc(C)c(OC)c1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C22H33N3O2/c1-4-23-21(24-12-8-16-7-6-15(2)18(14-16)26-3)25-19-17-9-13-27-20(17)22(19)10-5-11-22/h6-7,14,17,19-20H,4-5,8-13H2,1-3H3,(H2,23,24,25)
InChIKeyCDTQYHFDJDTTLZ-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.06
Rot. Bonds6

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

1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109393254) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109393254
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESCCN/C(=N\CCc1ccc(C)c(OC)c1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C22H33N3O2/c1-4-23-21(24-12-8-16-7-6-15(2)18(14-16)26-3)25-19-17-9-13-27-20(17)22(19)10-5-11-22/h6-7,14,17,19-20H,4-5,8-13H2,1-3H3,(H2,23,24,25)
InChIKeyCDTQYHFDJDTTLZ-UHFFFAOYSA-N
XLogP3.06
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.06
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-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391824
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
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401571
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403077
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393165
1-ethyl-2-(3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391716
1-ethyl-2-[2-(4-methoxyphenoxy)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109392957
1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589170
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-ethyl-2-(3-methylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391258
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109402692
1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396534

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109393254) is 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is CCN/C(=N\CCc1ccc(C)c(OC)c1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is CDTQYHFDJDTTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-4-23-21(24-12-8-16-7-6-15(2)18(14-16)26-3)25-19-17-9-13-27-20(17)22(19)10-5-11-22/h6-7,14,17,19-20H,4-5,8-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 371.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109393254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).