1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide

C21H43IN4OS — CID 109437800

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCCN1CC(C)C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C21H42N4OS.HI/c1-5-22-21(24-18-10-9-12-20(14-18)27(26)6-2)23-15-19-11-7-8-13-25(19)16-17(3)4;/h17-20H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyZVKYCDUFLWEBPA-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.75
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide (PubChem CID 109437800) has the molecular formula C21H43IN4OS and a molecular weight of 526.57 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide
PubChem CID109437800
Molecular FormulaC21H43IN4OS
Molecular Weight526.57 g/mol
Exact Mass526.22
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCCN1CC(C)C)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C21H42N4OS.HI/c1-5-22-21(24-18-10-9-12-20(14-18)27(26)6-2)23-15-19-11-7-8-13-25(19)16-17(3)4;/h17-20H,5-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyZVKYCDUFLWEBPA-UHFFFAOYSA-N
XLogP3.75
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.75
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109439197
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439318
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide
CID 109439416
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 109439850
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109438738
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-methylbutyl)guanidine
CID 109438691
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(2-methylpiperidin-1-yl)propyl]guanidine
CID 109438091
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109437230
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109439382
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109440382
N-ethyl-2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 109437984
2-(5-cyclohexyloxypentyl)-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109437886

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide (CID 109437800) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCCN1CC(C)C)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is ZVKYCDUFLWEBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4OS.HI/c1-5-22-21(24-18-10-9-12-20(14-18)27(26)6-2)23-15-19-11-7-8-13-25(19)16-17(3)4;/h17-20H,5-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 526.57 g/mol, XLogP of 3.75, 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-[[1-(2-methylpropyl)piperidin-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109437800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).