1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide

C20H34IN3O2S — CID 109437396

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)c1ccccc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C20H33N3O2S.HI/c1-4-21-20(22-15-19(25-3)16-10-7-6-8-11-16)23-17-12-9-13-18(14-17)26(24)5-2;/h6-8,10-11,17-19H,4-5,9,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyMWEUTKBSAAYKTN-UHFFFAOYSA-N
MW507.48 g/mol
LogP3.63
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide (PubChem CID 109437396) has the molecular formula C20H34IN3O2S and a molecular weight of 507.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
PubChem CID109437396
Molecular FormulaC20H34IN3O2S
Molecular Weight507.48 g/mol
Exact Mass507.14
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(OC)c1ccccc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C20H33N3O2S.HI/c1-4-21-20(22-15-19(25-3)16-10-7-6-8-11-16)23-17-12-9-13-18(14-17)26(24)5-2;/h6-8,10-11,17-19H,4-5,9,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyMWEUTKBSAAYKTN-UHFFFAOYSA-N
XLogP3.63
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 53.63
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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109437272
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111189715
1-ethyl-2-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438567
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 109438733
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine
CID 109439737
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440958
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440507
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109441344
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 109439771

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide (CID 109437396) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CC(OC)c1ccccc1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
The InChIKey is MWEUTKBSAAYKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S.HI/c1-4-21-20(22-15-19(25-3)16-10-7-6-8-11-16)23-17-12-9-13-18(14-17)26(24)5-2;/h6-8,10-11,17-19H,4-5,9,12-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide has a molecular weight of 507.48 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109437396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).