1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine

C21H35N3O2S — CID 109439737

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(C)cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H35N3O2S/c1-5-22-21(24-18-8-7-9-20(14-18)27(25)6-2)23-15-17(4)26-19-12-10-16(3)11-13-19/h10-13,17-18,20H,5-9,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyHTZGVSHODIOWLB-UHFFFAOYSA-N
MW393.60 g/mol
LogP3.40
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine (PubChem CID 109439737) has the molecular formula C21H35N3O2S and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine
PubChem CID109439737
Molecular FormulaC21H35N3O2S
Molecular Weight393.60 g/mol
Exact Mass393.24
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccc(C)cc1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C21H35N3O2S/c1-5-22-21(24-18-8-7-9-20(14-18)27(25)6-2)23-15-17(4)26-19-12-10-16(3)11-13-19/h10-13,17-18,20H,5-9,14-15H2,1-4H3,(H2,22,23,24)
InChIKeyHTZGVSHODIOWLB-UHFFFAOYSA-N
XLogP3.40
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 53.40
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'}

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Related Compounds

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 109439771
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-2-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109438567
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 109437385
methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109437272
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109437396
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 109438733
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 109438016
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440507
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine
CID 109439099

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine (CID 109439737) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine is CCN/C(=N\CC(C)Oc1ccc(C)cc1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine?
The InChIKey is HTZGVSHODIOWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S/c1-5-22-21(24-18-8-7-9-20(14-18)27(25)6-2)23-15-17(4)26-19-12-10-16(3)11-13-19/h10-13,17-18,20H,5-9,14-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine has a molecular weight of 393.60 g/mol, XLogP of 3.40, 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-(4-methylphenoxy)propyl]guanidine is sourced from PubChem (CID 109439737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).