1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide

C16H35IN4O3S — CID 111129885

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCS(=O)(=O)N1CC(C)OC(C)C1.I
InChIInChI=1S/C16H34N4O3S.HI/c1-5-7-8-9-18-16(17-6-2)19-10-11-24(21,22)20-12-14(3)23-15(4)13-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyXYBUAUKSOUWPHU-UHFFFAOYSA-N
MW490.45 g/mol
LogP1.79
Rot. Bonds9

About 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide (PubChem CID 111129885) has the molecular formula C16H35IN4O3S and a molecular weight of 490.45 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide
PubChem CID111129885
Molecular FormulaC16H35IN4O3S
Molecular Weight490.45 g/mol
Exact Mass490.15
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCS(=O)(=O)N1CC(C)OC(C)C1.I
InChIInChI=1S/C16H34N4O3S.HI/c1-5-7-8-9-18-16(17-6-2)19-10-11-24(21,22)20-12-14(3)23-15(4)13-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyXYBUAUKSOUWPHU-UHFFFAOYSA-N
XLogP1.79
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(cyclopropylmethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethylguanidine
CID 111868470
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227662
2-butyl-1-ethyl-3-(2-morpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111152361
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898139
2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229408
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876734
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111847278
2-(3-butoxypropyl)-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine
CID 111238939
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
CID 111573568
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673883
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256664
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111890428

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide (CID 111129885) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide is CCCCC/N=C(\NCC)NCCS(=O)(=O)N1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide?
The InChIKey is XYBUAUKSOUWPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3S.HI/c1-5-7-8-9-18-16(17-6-2)19-10-11-24(21,22)20-12-14(3)23-15(4)13-20;/h14-15H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide?
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide has a molecular weight of 490.45 g/mol, XLogP of 1.79, 9 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]-3-ethyl-2-pentylguanidine;hydroiodide is sourced from PubChem (CID 111129885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).