2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

C19H31ClIN3O2S — CID 109437348

IUPAC2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(Cl)c1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H30ClN3O2S.HI/c1-3-21-19(22-11-12-25-17-9-5-7-15(20)13-17)23-16-8-6-10-18(14-16)26(24)4-2;/h5,7,9,13,16,18H,3-4,6,8,10-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyMYARHHVGIFJKRH-UHFFFAOYSA-N
MW527.90 g/mol
LogP3.97
Rot. Bonds8

About 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109437348) has the molecular formula C19H31ClIN3O2S and a molecular weight of 527.90 g/mol. Its IUPAC name is 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109437348
Molecular FormulaC19H31ClIN3O2S
Molecular Weight527.90 g/mol
Exact Mass527.09
IUPAC Name2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1cccc(Cl)c1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C19H30ClN3O2S.HI/c1-3-21-19(22-11-12-25-17-9-5-7-15(20)13-17)23-16-8-6-10-18(14-16)26(24)4-2;/h5,7,9,13,16,18H,3-4,6,8,10-12,14H2,1-2H3,(H2,21,22,23);1H
InChIKeyMYARHHVGIFJKRH-UHFFFAOYSA-N
XLogP3.97
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.90
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440513
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
2-chloro-N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 109438672
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 109438081
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 109439771
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440870
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439794
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109438506

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109437348) is 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CCOc1cccc(Cl)c1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is MYARHHVGIFJKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O2S.HI/c1-3-21-19(22-11-12-25-17-9-5-7-15(20)13-17)23-16-8-6-10-18(14-16)26(24)4-2;/h5,7,9,13,16,18H,3-4,6,8,10-12,14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 527.90 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109437348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).