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

C17H28IN3OS — CID 111756591

IUPAC1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NC1CC(OCC)C12CCC2.I
InChIInChI=1S/C17H27N3OS.HI/c1-3-18-16(19-12-13-7-5-10-22-13)20-14-11-15(21-4-2)17(14)8-6-9-17;/h5,7,10,14-15H,3-4,6,8-9,11-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyLMIXSMWKCHIHKT-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.77
Rot. Bonds6

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

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111756591) has the molecular formula C17H28IN3OS and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111756591
Molecular FormulaC17H28IN3OS
Molecular Weight449.40 g/mol
Exact Mass449.10
IUPAC Name1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NC1CC(OCC)C12CCC2.I
InChIInChI=1S/C17H27N3OS.HI/c1-3-18-16(19-12-13-7-5-10-22-13)20-14-11-15(21-4-2)17(14)8-6-9-17;/h5,7,10,14-15H,3-4,6,8-9,11-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyLMIXSMWKCHIHKT-UHFFFAOYSA-N
XLogP3.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.77
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'}

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Related Compounds

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419799
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111756411
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-(3-ethoxyspiro[3.4]octan-1-yl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111756527
3-ethoxy-N-(2-thiophen-2-ylethyl)spiro[3.5]nonan-1-amine
CID 65167746
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
N-ethyl-3-(thiophen-2-ylmethoxy)spiro[3.6]decan-1-amine
CID 66351553
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 109469720
1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111259689
N-propyl-3-(thiophen-2-ylmethoxy)spiro[3.6]decan-1-amine
CID 66351117
1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981568

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111756591) is 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NC1CC(OCC)C12CCC2.I.
What is the InChIKey of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LMIXSMWKCHIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.HI/c1-3-18-16(19-12-13-7-5-10-22-13)20-14-11-15(21-4-2)17(14)8-6-9-17;/h5,7,10,14-15H,3-4,6,8-9,11-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 449.40 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111756591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).