2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide

C16H27IN4O4S — CID 111845946

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C16H26N4O4S.HI/c1-3-17-16(18-8-5-9-20-25(21,22)4-2)19-11-13-6-7-14-15(10-13)24-12-23-14;/h6-7,10,20H,3-5,8-9,11-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyIOHNROOTQDCKRB-UHFFFAOYSA-N
MW498.39 g/mol
LogP1.42
Rot. Bonds9

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide (PubChem CID 111845946) has the molecular formula C16H27IN4O4S and a molecular weight of 498.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
PubChem CID111845946
Molecular FormulaC16H27IN4O4S
Molecular Weight498.39 g/mol
Exact Mass498.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCNS(=O)(=O)CC.I
InChIInChI=1S/C16H26N4O4S.HI/c1-3-17-16(18-8-5-9-20-25(21,22)4-2)19-11-13-6-7-14-15(10-13)24-12-23-14;/h6-7,10,20H,3-5,8-9,11-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyIOHNROOTQDCKRB-UHFFFAOYSA-N
XLogP1.42
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111843519
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111845516
tert-butyl N-[3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111843349
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111843348
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604642
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111379978
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111844440
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine
CID 111604643
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111846182

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide (CID 111845946) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCNS(=O)(=O)CC.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide?
The InChIKey is IOHNROOTQDCKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S.HI/c1-3-17-16(18-8-5-9-20-25(21,22)4-2)19-11-13-6-7-14-15(10-13)24-12-23-14;/h6-7,10,20H,3-5,8-9,11-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide has a molecular weight of 498.39 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111845946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).