1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C19H30IN3OS — CID 109393681

IUPAC1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C19H29N3OS.HI/c1-3-20-18(21-11-13(2)14-6-10-24-12-14)22-16-15-5-9-23-17(15)19(16)7-4-8-19;/h6,10,12-13,15-17H,3-5,7-9,11H2,1-2H3,(H2,20,21,22);1H
InChIKeyHNRRHKOXFQKBRN-UHFFFAOYSA-N
MW475.44 g/mol
LogP3.98
Rot. Bonds5

About 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 109393681) has the molecular formula C19H30IN3OS and a molecular weight of 475.44 g/mol. Its IUPAC name is 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID109393681
Molecular FormulaC19H30IN3OS
Molecular Weight475.44 g/mol
Exact Mass475.12
IUPAC Name1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C19H29N3OS.HI/c1-3-20-18(21-11-13(2)14-6-10-24-12-14)22-16-15-5-9-23-17(15)19(16)7-4-8-19;/h6,10,12-13,15-17H,3-5,7-9,11H2,1-2H3,(H2,20,21,22);1H
InChIKeyHNRRHKOXFQKBRN-UHFFFAOYSA-N
XLogP3.98
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.98
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;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-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109393373
1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-2-ylpropyl)guanidine
CID 109393374
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109404232
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109492721
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109494006
1-ethyl-2-(3-methylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391258
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393706
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-[(5-methylthiophen-2-yl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407030
1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391353
1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396683
1-ethyl-2-(3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391716

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 109393681) is 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)NC1C2CCOC2C12CCC2.I.
What is the InChIKey of 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is HNRRHKOXFQKBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS.HI/c1-3-20-18(21-11-13(2)14-6-10-24-12-14)22-16-15-5-9-23-17(15)19(16)7-4-8-19;/h6,10,12-13,15-17H,3-5,7-9,11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 475.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109393681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).