1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide

C16H26IN3O4S — CID 111573796

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C16H25N3O4S.HI/c1-16(2,3)24(20,21)8-7-18-15(17-4)19-10-12-5-6-13-14(9-12)23-11-22-13;/h5-6,9H,7-8,10-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyPWVSXGZPFFNBLC-UHFFFAOYSA-N
MW483.37 g/mol
LogP1.91
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111573796) has the molecular formula C16H26IN3O4S and a molecular weight of 483.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide
PubChem CID111573796
Molecular FormulaC16H26IN3O4S
Molecular Weight483.37 g/mol
Exact Mass483.07
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C16H25N3O4S.HI/c1-16(2,3)24(20,21)8-7-18-15(17-4)19-10-12-5-6-13-14(9-12)23-11-22-13;/h5-6,9H,7-8,10-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyPWVSXGZPFFNBLC-UHFFFAOYSA-N
XLogP1.91
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111671267
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111845316
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675
tert-butyl N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111843669
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111845867
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111846086
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160
1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573708
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111845420

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide (CID 111573796) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)C(C)(C)C)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is PWVSXGZPFFNBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S.HI/c1-16(2,3)24(20,21)8-7-18-15(17-4)19-10-12-5-6-13-14(9-12)23-11-22-13;/h5-6,9H,7-8,10-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 483.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111573796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).