2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C18H26IN5O2 — CID 111379294

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NCCc1cnn(C)c1.I
InChIInChI=1S/C18H25N5O2.HI/c1-3-19-18(21-9-7-15-11-22-23(2)12-15)20-8-6-14-4-5-16-17(10-14)25-13-24-16;/h4-5,10-12H,3,6-9,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyNACDCMXMWVSDPC-UHFFFAOYSA-N
MW471.34 g/mol
LogP2.11
Rot. Bonds7

About 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111379294) has the molecular formula C18H26IN5O2 and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111379294
Molecular FormulaC18H26IN5O2
Molecular Weight471.34 g/mol
Exact Mass471.11
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NCCc1cnn(C)c1.I
InChIInChI=1S/C18H25N5O2.HI/c1-3-19-18(21-9-7-15-11-22-23(2)12-15)20-8-6-14-4-5-16-17(10-14)25-13-24-16;/h4-5,10-12H,3,6-9,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyNACDCMXMWVSDPC-UHFFFAOYSA-N
XLogP2.11
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 52.11
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

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 75423791
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111846182
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111379156
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111843478
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111380988
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613915
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111380429
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349001
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111354784
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111379294) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc2c(c1)OCO2)NCCc1cnn(C)c1.I.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NACDCMXMWVSDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.HI/c1-3-19-18(21-9-7-15-11-22-23(2)12-15)20-8-6-14-4-5-16-17(10-14)25-13-24-16;/h4-5,10-12H,3,6-9,13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 471.34 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111379294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).