1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C19H32IN3O2S — CID 109419799

IUPAC1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NC1CC(OCC)C12CCC2.I
InChIInChI=1S/C19H31N3O2S.HI/c1-4-20-17(21-13-18(3,23)16-8-6-11-25-16)22-14-12-15(24-5-2)19(14)9-7-10-19;/h6,8,11,14-15,23H,4-5,7,9-10,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyPSXHNWULUVFZBO-UHFFFAOYSA-N
MW493.46 g/mol
LogP3.48
Rot. Bonds7

About 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109419799) has the molecular formula C19H32IN3O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID109419799
Molecular FormulaC19H32IN3O2S
Molecular Weight493.46 g/mol
Exact Mass493.13
IUPAC Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NC1CC(OCC)C12CCC2.I
InChIInChI=1S/C19H31N3O2S.HI/c1-4-20-17(21-13-18(3,23)16-8-6-11-25-16)22-14-12-15(24-5-2)19(14)9-7-10-19;/h6,8,11,14-15,23H,4-5,7,9-10,12-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyPSXHNWULUVFZBO-UHFFFAOYSA-N
XLogP3.48
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111756591
1-(3-ethoxyspiro[3.4]octan-1-yl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111756527
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111756411
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
CID 109420295
1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420377
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418706
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419155
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981266
1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111756760
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419156
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420177
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109419799) is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NC1CC(OCC)C12CCC2.I.
What is the InChIKey of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is PSXHNWULUVFZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S.HI/c1-4-20-17(21-13-18(3,23)16-8-6-11-25-16)22-14-12-15(24-5-2)19(14)9-7-10-19;/h6,8,11,14-15,23H,4-5,7,9-10,12-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 493.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109419799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).