1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine

C23H36FN3O2S — CID 109438103

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C23H36FN3O2S/c1-3-25-22(27-20-9-6-10-21(16-20)30(28)4-2)26-17-23(11-13-29-14-12-23)18-7-5-8-19(24)15-18/h5,7-8,15,20-21H,3-4,6,9-14,16-17H2,1-2H3,(H2,25,26,27)
InChIKeyORZSCQAVOSBOAX-UHFFFAOYSA-N
MW437.63 g/mol
LogP3.51
Rot. Bonds7

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine (PubChem CID 109438103) has the molecular formula C23H36FN3O2S and a molecular weight of 437.63 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
PubChem CID109438103
Molecular FormulaC23H36FN3O2S
Molecular Weight437.63 g/mol
Exact Mass437.25
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C23H36FN3O2S/c1-3-25-22(27-20-9-6-10-21(16-20)30(28)4-2)26-17-23(11-13-29-14-12-23)18-7-5-8-19(24)15-18/h5,7-8,15,20-21H,3-4,6,9-14,16-17H2,1-2H3,(H2,25,26,27)
InChIKeyORZSCQAVOSBOAX-UHFFFAOYSA-N
XLogP3.51
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.51
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-[(4-phenyloxan-4-yl)methyl]guanidine
CID 109440941
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 109439387
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 109438755
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528186
1-(3-ethylsulfinylcyclohexyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 109439467
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111918968
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109438619
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(3-fluorophenoxy)propyl]guanidine
CID 109439771
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 109439184
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine (CID 109438103) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine is CCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is ORZSCQAVOSBOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36FN3O2S/c1-3-25-22(27-20-9-6-10-21(16-20)30(28)4-2)26-17-23(11-13-29-14-12-23)18-7-5-8-19(24)15-18/h5,7-8,15,20-21H,3-4,6,9-14,16-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 437.63 g/mol, XLogP of 3.51, 7 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-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 109438103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).