1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine

C20H32FN3O3S — CID 109437385

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32FN3O3S/c1-3-22-20(24-16-6-5-7-19(12-16)28(26)4-2)23-13-17(25)14-27-18-10-8-15(21)9-11-18/h8-11,16-17,19,25H,3-7,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyFOJXBPCSGAAFIO-UHFFFAOYSA-N
MW413.56 g/mol
LogP2.20
Rot. Bonds9

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine (PubChem CID 109437385) has the molecular formula C20H32FN3O3S and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
PubChem CID109437385
Molecular FormulaC20H32FN3O3S
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32FN3O3S/c1-3-22-20(24-16-6-5-7-19(12-16)28(26)4-2)23-13-17(25)14-27-18-10-8-15(21)9-11-18/h8-11,16-17,19,25H,3-7,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyFOJXBPCSGAAFIO-UHFFFAOYSA-N
XLogP2.20
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.20
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'}

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Related Compounds

3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 111995063
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440507
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 109439771
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine
CID 109439737
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992358
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
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]cyclohexane-1-carboxylate;hydroiodide
CID 111993660
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329966
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109437396
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992314
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide
CID 109437094

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine (CID 109437385) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine is CCN/C(=N\CC(O)COc1ccc(F)cc1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
The InChIKey is FOJXBPCSGAAFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O3S/c1-3-22-20(24-16-6-5-7-19(12-16)28(26)4-2)23-13-17(25)14-27-18-10-8-15(21)9-11-18/h8-11,16-17,19,25H,3-7,12-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine has a molecular weight of 413.56 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 109437385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).