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

C18H26IN5O2 — CID 111846182

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCc1cnn(C)c1.I
InChIInChI=1S/C18H25N5O2.HI/c1-3-19-18(20-8-4-5-15-11-22-23(2)12-15)21-10-14-6-7-16-17(9-14)25-13-24-16;/h6-7,9,11-12H,3-5,8,10,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyNBTKIEXSIKDDRG-UHFFFAOYSA-N
MW471.34 g/mol
LogP2.45
Rot. Bonds7

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

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111846182) has the molecular formula C18H26IN5O2 and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111846182
Molecular FormulaC18H26IN5O2
Molecular Weight471.34 g/mol
Exact Mass471.11
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCc1cnn(C)c1.I
InChIInChI=1S/C18H25N5O2.HI/c1-3-19-18(20-8-4-5-15-11-22-23(2)12-15)21-10-14-6-7-16-17(9-14)25-13-24-16;/h6-7,9,11-12H,3-5,8,10,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyNBTKIEXSIKDDRG-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111845431
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
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111843348
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258452
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940859
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111845946
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111845532
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857812
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604642

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111846182) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCCCc1cnn(C)c1.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is NBTKIEXSIKDDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2.HI/c1-3-19-18(20-8-4-5-15-11-22-23(2)12-15)21-10-14-6-7-16-17(9-14)25-13-24-16;/h6-7,9,11-12H,3-5,8,10,13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 471.34 g/mol, XLogP of 2.45, 7 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-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111846182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).