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

C15H24IN3O5S — CID 111671267

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C15H23N3O5S.HI/c1-16-15(17-5-6-21-7-8-24(2,19)20)18-10-12-3-4-13-14(9-12)23-11-22-13;/h3-4,9H,5-8,10-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyJCFYMVPPHXXNCZ-UHFFFAOYSA-N
MW485.34 g/mol
LogP0.76
Rot. Bonds8

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

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111671267) has the molecular formula C15H24IN3O5S and a molecular weight of 485.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111671267
Molecular FormulaC15H24IN3O5S
Molecular Weight485.34 g/mol
Exact Mass485.05
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCS(C)(=O)=O)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C15H23N3O5S.HI/c1-16-15(17-5-6-21-7-8-24(2,19)20)18-10-12-3-4-13-14(9-12)23-11-22-13;/h3-4,9H,5-8,10-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyJCFYMVPPHXXNCZ-UHFFFAOYSA-N
XLogP0.76
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111573796
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401320
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111520930
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)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366806
methyl 7-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111843402
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844692
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111845316

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111671267) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCS(C)(=O)=O)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is JCFYMVPPHXXNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S.HI/c1-16-15(17-5-6-21-7-8-24(2,19)20)18-10-12-3-4-13-14(9-12)23-11-22-13;/h3-4,9H,5-8,10-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 485.34 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111671267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).