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

C18H31IN4O3S — CID 111360860

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CC(C)OC(C)C1)NCc1ccccc1C.I
InChIInChI=1S/C18H30N4O3S.HI/c1-14-7-5-6-8-17(14)11-21-18(19-4)20-9-10-26(23,24)22-12-15(2)25-16(3)13-22;/h5-8,15-16H,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyDSBLUKZHLIAANW-UHFFFAOYSA-N
MW510.44 g/mol
LogP1.72
Rot. Bonds6

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

1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111360860) has the molecular formula C18H31IN4O3S and a molecular weight of 510.44 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111360860
Molecular FormulaC18H31IN4O3S
Molecular Weight510.44 g/mol
Exact Mass510.12
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CC(C)OC(C)C1)NCc1ccccc1C.I
InChIInChI=1S/C18H30N4O3S.HI/c1-14-7-5-6-8-17(14)11-21-18(19-4)20-9-10-26(23,24)22-12-15(2)25-16(3)13-22;/h5-8,15-16H,9-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyDSBLUKZHLIAANW-UHFFFAOYSA-N
XLogP1.72
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 51.72
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-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897369
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359340
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-(2-phenylpropyl)guanidine
CID 111343423
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
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360894
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111256664
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
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977785

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide (CID 111360860) is 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)N1CC(C)OC(C)C1)NCc1ccccc1C.I.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DSBLUKZHLIAANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S.HI/c1-14-7-5-6-8-17(14)11-21-18(19-4)20-9-10-26(23,24)22-12-15(2)25-16(3)13-22;/h5-8,15-16H,9-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 510.44 g/mol, XLogP of 1.72, 6 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-[(2-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111360860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).