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

C20H32FN3O2S — CID 109439771

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32FN3O2S/c1-4-22-20(24-17-9-7-11-19(13-17)27(25)5-2)23-14-15(3)26-18-10-6-8-16(21)12-18/h6,8,10,12,15,17,19H,4-5,7,9,11,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyPVOWTBDRLSJCMW-UHFFFAOYSA-N
MW397.56 g/mol
LogP3.23
Rot. Bonds8

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

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine (PubChem CID 109439771) has the molecular formula C20H32FN3O2S and a molecular weight of 397.56 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine
PubChem CID109439771
Molecular FormulaC20H32FN3O2S
Molecular Weight397.56 g/mol
Exact Mass397.22
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1cccc(F)c1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32FN3O2S/c1-4-22-20(24-17-9-7-11-19(13-17)27(25)5-2)23-14-15(3)26-18-10-6-8-16(21)12-18/h6,8,10,12,15,17,19H,4-5,7,9,11,13-14H2,1-3H3,(H2,22,23,24)
InChIKeyPVOWTBDRLSJCMW-UHFFFAOYSA-N
XLogP3.23
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.23
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)ethyl]guanidine
CID 109438619
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylphenoxy)propyl]guanidine
CID 109439737
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111503283
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 109437385
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-methylcyclopropyl)guanidine
CID 111681364
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 109437045
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440507
methyl 3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 109437272
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109437396
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 109438103
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine (CID 109439771) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine is CCN/C(=N\CC(C)Oc1cccc(F)c1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine?
The InChIKey is PVOWTBDRLSJCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O2S/c1-4-22-20(24-17-9-7-11-19(13-17)27(25)5-2)23-14-15(3)26-18-10-6-8-16(21)12-18/h6,8,10,12,15,17,19H,4-5,7,9,11,13-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine has a molecular weight of 397.56 g/mol, XLogP of 3.23, 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-(3-fluorophenoxy)propyl]guanidine is sourced from PubChem (CID 109439771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).