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

C16H26IN3O4 — CID 111843552

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCOCCOC.I
InChIInChI=1S/C16H25N3O4.HI/c1-3-17-16(18-6-7-21-9-8-20-2)19-11-13-4-5-14-15(10-13)23-12-22-14;/h4-5,10H,3,6-9,11-12H2,1-2H3,(H2,17,18,19);1H
InChIKeySVLSRCFQXPLEBZ-UHFFFAOYSA-N
MW451.31 g/mol
LogP1.75
Rot. Bonds9

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

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111843552) has the molecular formula C16H26IN3O4 and a molecular weight of 451.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
PubChem CID111843552
Molecular FormulaC16H26IN3O4
Molecular Weight451.31 g/mol
Exact Mass451.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCOCCOC.I
InChIInChI=1S/C16H25N3O4.HI/c1-3-17-16(18-6-7-21-9-8-20-2)19-11-13-4-5-14-15(10-13)23-12-22-14;/h4-5,10H,3,6-9,11-12H2,1-2H3,(H2,17,18,19);1H
InChIKeySVLSRCFQXPLEBZ-UHFFFAOYSA-N
XLogP1.75
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
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-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652099
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111845133
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604642
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111379800
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-(diethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111845516
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine
CID 111604643
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111843348
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899698
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide (CID 111843552) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCOCCOC.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is SVLSRCFQXPLEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4.HI/c1-3-17-16(18-6-7-21-9-8-20-2)19-11-13-4-5-14-15(10-13)23-12-22-14;/h4-5,10H,3,6-9,11-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 451.31 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 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-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111843552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).