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

C16H35IN4O3S — CID 111890428

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCCS(=O)(=O)N1CC(C)OC(C)C1.I
InChIInChI=1S/C16H34N4O3S.HI/c1-6-15(7-2)10-19-16(17-5)18-8-9-24(21,22)20-11-13(3)23-14(4)12-20;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyXQUNQFQZWZWPNF-UHFFFAOYSA-N
MW490.45 g/mol
LogP1.64
Rot. Bonds8

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

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 111890428) 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-(2-ethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID111890428
Molecular FormulaC16H35IN4O3S
Molecular Weight490.45 g/mol
Exact Mass490.15
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)CN/C(=N\C)NCCS(=O)(=O)N1CC(C)OC(C)C1.I
InChIInChI=1S/C16H34N4O3S.HI/c1-6-15(7-2)10-19-16(17-5)18-8-9-24(21,22)20-11-13(3)23-14(4)12-20;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H
InChIKeyXQUNQFQZWZWPNF-UHFFFAOYSA-N
XLogP1.64
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 51.64
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-(2-methylpropyl)guanidine
CID 111181023
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227662
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-phenylpropyl)guanidine
CID 111343423
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]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360860
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897369
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethyl-2-pentylguanidine;hydroiodide
CID 111129885
2-(cyclopropylmethyl)-1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-ethylguanidine
CID 111868470
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111639927
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638625
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111145986

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide (CID 111890428) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide is CCC(CC)CN/C(=N\C)NCCS(=O)(=O)N1CC(C)OC(C)C1.I.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is XQUNQFQZWZWPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3S.HI/c1-6-15(7-2)10-19-16(17-5)18-8-9-24(21,22)20-11-13(3)23-14(4)12-20;/h13-15H,6-12H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide?
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 490.45 g/mol, XLogP of 1.64, 8 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-(2-ethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111890428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).