1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

C20H35IN4OS — CID 111765598

IUPAC1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C20H34N4OS.HI/c1-20(2,24-13-8-5-9-14-24)17-23-19(21-3)22-12-15-26(25)16-18-10-6-4-7-11-18;/h4,6-7,10-11H,5,8-9,12-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyOJAHJAPAJMVDEG-UHFFFAOYSA-N
MW506.50 g/mol
LogP2.98
Rot. Bonds8

About 1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111765598) has the molecular formula C20H35IN4OS and a molecular weight of 506.50 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111765598
Molecular FormulaC20H35IN4OS
Molecular Weight506.50 g/mol
Exact Mass506.16
IUPAC Name1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)Cc1ccccc1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C20H34N4OS.HI/c1-20(2,24-13-8-5-9-14-24)17-23-19(21-3)22-12-15-26(25)16-18-10-6-4-7-11-18;/h4,6-7,10-11H,5,8-9,12-17H2,1-3H3,(H2,21,22,23);1H
InChIKeyOJAHJAPAJMVDEG-UHFFFAOYSA-N
XLogP2.98
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzylsulfinylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769200
N-benzyl-3-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propanamide
CID 111320034
2-[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111320737
1-(2-benzylsulfinylethyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111763420
N-(2-benzylsulfinylethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119135676
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321130
1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111765174
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760049
1-(2-benzylsulfinylethyl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111769210
1-(2-benzylsulfinylethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111763544
1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine
CID 111768353
1-(2-benzylsulfinylethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111766958

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111765598) is 1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCS(=O)Cc1ccccc1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is OJAHJAPAJMVDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS.HI/c1-20(2,24-13-8-5-9-14-24)17-23-19(21-3)22-12-15-26(25)16-18-10-6-4-7-11-18;/h4,6-7,10-11H,5,8-9,12-17H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111765598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).