1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

C23H36IN5O2S — CID 109441402

IUPAC1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(-c2nc(CC)no2)cc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C23H35N5O2S.HI/c1-4-21-27-22(30-28-21)18-12-10-17(11-13-18)14-15-25-23(24-5-2)26-19-8-7-9-20(16-19)31(29)6-3;/h10-13,19-20H,4-9,14-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyLQKGLIISPATXKV-UHFFFAOYSA-N
MW573.55 g/mol
LogP4.09
Rot. Bonds9

About 1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide

1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (PubChem CID 109441402) has the molecular formula C23H36IN5O2S and a molecular weight of 573.55 g/mol. Its IUPAC name is 1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
PubChem CID109441402
Molecular FormulaC23H36IN5O2S
Molecular Weight573.55 g/mol
Exact Mass573.16
IUPAC Name1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(-c2nc(CC)no2)cc1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C23H35N5O2S.HI/c1-4-21-27-22(30-28-21)18-12-10-17(11-13-18)14-15-25-23(24-5-2)26-19-8-7-9-20(16-19)31(29)6-3;/h10-13,19-20H,4-9,14-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyLQKGLIISPATXKV-UHFFFAOYSA-N
XLogP4.09
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.55
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 109438516
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 109441351
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 109438016
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439794
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109440867
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 109437875
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 109437948
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[4-(4-nitrophenyl)butyl]guanidine
CID 109437145
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 109441407
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438464
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109440870

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide (CID 109441402) is 1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CCc1ccc(-c2nc(CC)no2)cc1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
The InChIKey is LQKGLIISPATXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O2S.HI/c1-4-21-27-22(30-28-21)18-12-10-17(11-13-18)14-15-25-23(24-5-2)26-19-8-7-9-20(16-19)31(29)6-3;/h10-13,19-20H,4-9,14-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide?
1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide has a molecular weight of 573.55 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 109441402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).