2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C15H33IN4O2S — CID 111966818

IUPAC2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC(C)(C)S(C)(=O)=O)CC1.I
InChIInChI=1S/C15H32N4O2S.HI/c1-6-9-19-10-7-13(8-11-19)18-14(16-4)17-12-15(2,3)22(5,20)21;/h13H,6-12H2,1-5H3,(H2,16,17,18);1H
InChIKeyGNVUSWMIEPXGLI-UHFFFAOYSA-N
MW460.43 g/mol
LogP1.47
Rot. Bonds6

About 2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111966818) has the molecular formula C15H33IN4O2S and a molecular weight of 460.43 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111966818
Molecular FormulaC15H33IN4O2S
Molecular Weight460.43 g/mol
Exact Mass460.14
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/C)NCC(C)(C)S(C)(=O)=O)CC1.I
InChIInChI=1S/C15H32N4O2S.HI/c1-6-9-19-10-7-13(8-11-19)18-14(16-4)17-12-15(2,3)22(5,20)21;/h13H,6-12H2,1-5H3,(H2,16,17,18);1H
InChIKeyGNVUSWMIEPXGLI-UHFFFAOYSA-N
XLogP1.47
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 51.47
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-(methanesulfonamido)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019828
1-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111016932
1-cyclohexyl-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966589
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018055
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791664
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018920
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111760237
1-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111760258
1-[2-(1-ethylpiperidin-4-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780310
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019040
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111771799
1-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834498

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111966818) is 2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/C)NCC(C)(C)S(C)(=O)=O)CC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is GNVUSWMIEPXGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2S.HI/c1-6-9-19-10-7-13(8-11-19)18-14(16-4)17-12-15(2,3)22(5,20)21;/h13H,6-12H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 460.43 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111966818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).