1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

C20H30IN3O2 — CID 109391353

IUPAC1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCOc1ccccc1)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C20H29N3O2.HI/c1-2-21-19(22-12-14-24-15-7-4-3-5-8-15)23-17-16-9-13-25-18(16)20(17)10-6-11-20;/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H2,21,22,23);1H
InChIKeySMPDMVBDBYXQAH-UHFFFAOYSA-N
MW471.38 g/mol
LogP3.20
Rot. Bonds6

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

1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (PubChem CID 109391353) has the molecular formula C20H30IN3O2 and a molecular weight of 471.38 g/mol. Its IUPAC name is 1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
PubChem CID109391353
Molecular FormulaC20H30IN3O2
Molecular Weight471.38 g/mol
Exact Mass471.14
IUPAC Name1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESCCN/C(=N\CCOc1ccccc1)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C20H29N3O2.HI/c1-2-21-19(22-12-14-24-15-7-4-3-5-8-15)23-17-16-9-13-25-18(16)20(17)10-6-11-20;/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H2,21,22,23);1H
InChIKeySMPDMVBDBYXQAH-UHFFFAOYSA-N
XLogP3.20
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[2-(4-methoxyphenoxy)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109392957
1-ethyl-2-(3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391716
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-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111756115
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-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391824
1-ethyl-2-(3-methylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391258
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393119
1-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393459
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392952
tert-butyl N-[2-[[ethylamino-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 109396465

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (CID 109391353) is 1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is CCN/C(=N\CCOc1ccccc1)NC1C2CCOC2C12CCC2.I.
What is the InChIKey of 1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The InChIKey is SMPDMVBDBYXQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.HI/c1-2-21-19(22-12-14-24-15-7-4-3-5-8-15)23-17-16-9-13-25-18(16)20(17)10-6-11-20;/h3-5,7-8,16-18H,2,6,9-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide has a molecular weight of 471.38 g/mol, XLogP of 3.20, 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-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109391353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).