1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H28IN3OS — CID 119145761

IUPAC1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C17H27N3OS.HI/c1-4-18-16(19-11-12-7-6-10-22-12)20-14-13-8-5-9-21-15(13)17(14,2)3;/h6-7,10,13-15H,4-5,8-9,11H2,1-3H3,(H2,18,19,20);1H
InChIKeyPANJGKLBWDKIKA-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.62
Rot. Bonds4

About 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 119145761) has the molecular formula C17H28IN3OS and a molecular weight of 449.40 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID119145761
Molecular FormulaC17H28IN3OS
Molecular Weight449.40 g/mol
Exact Mass449.10
IUPAC Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C17H27N3OS.HI/c1-4-18-16(19-11-12-7-6-10-22-12)20-14-13-8-5-9-21-15(13)17(14,2)3;/h6-7,10,13-15H,4-5,8-9,11H2,1-3H3,(H2,18,19,20);1H
InChIKeyPANJGKLBWDKIKA-UHFFFAOYSA-N
XLogP3.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.62
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-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119152358
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119160967
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119160965
2-[2-(3-chlorophenyl)-2-hydroxyethyl]-1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethylguanidine;hydroiodide
CID 119153146
2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 119162862
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 119145824
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-hydroxy-2-phenylethyl)guanidine;hydroiodide
CID 119153122
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine;hydroiodide
CID 119153082
2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide
CID 111978747
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 119161797
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 119161755

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 119145761) is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is PANJGKLBWDKIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.HI/c1-4-18-16(19-11-12-7-6-10-22-12)20-14-13-8-5-9-21-15(13)17(14,2)3;/h6-7,10,13-15H,4-5,8-9,11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 449.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119145761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).