1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

C17H35IN4O3S — CID 111256664

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CC(C)OC(C)C1)NC1CCC(C)CC1.I
InChIInChI=1S/C17H34N4O3S.HI/c1-13-5-7-16(8-6-13)20-17(18-4)19-9-10-25(22,23)21-11-14(2)24-15(3)12-21;/h13-16H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyDLIKFFHOHCJCFD-UHFFFAOYSA-N
MW502.46 g/mol
LogP1.79
Rot. Bonds5

About 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (PubChem CID 111256664) has the molecular formula C17H35IN4O3S and a molecular weight of 502.46 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
PubChem CID111256664
Molecular FormulaC17H35IN4O3S
Molecular Weight502.46 g/mol
Exact Mass502.15
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)N1CC(C)OC(C)C1)NC1CCC(C)CC1.I
InChIInChI=1S/C17H34N4O3S.HI/c1-13-5-7-16(8-6-13)20-17(18-4)19-9-10-25(22,23)21-11-14(2)24-15(3)12-21;/h13-16H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyDLIKFFHOHCJCFD-UHFFFAOYSA-N
XLogP1.79
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227662
2-methyl-1-(4-methylcyclohexyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111256276
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977531
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111181023
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111890428
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111145986
2-methyl-1-(4-methylcyclohexyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)sulfonylethyl]guanidine;hydroiodide
CID 111256682
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360860
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129885
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897369
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111255544
2-(cyclopropylmethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethylguanidine
CID 111868470

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide (CID 111256664) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)N1CC(C)OC(C)C1)NC1CCC(C)CC1.I.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
The InChIKey is DLIKFFHOHCJCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O3S.HI/c1-13-5-7-16(8-6-13)20-17(18-4)19-9-10-25(22,23)21-11-14(2)24-15(3)12-21;/h13-16H,5-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide?
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide has a molecular weight of 502.46 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111256664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).