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

C17H24IN5O2 — CID 111379156

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NCCn1cccn1.I
InChIInChI=1S/C17H23N5O2.HI/c1-2-18-17(20-9-11-22-10-3-7-21-22)19-8-6-14-4-5-15-16(12-14)24-13-23-15;/h3-5,7,10,12H,2,6,8-9,11,13H2,1H3,(H2,18,19,20);1H
InChIKeyMTSBWOYUBJQIQH-UHFFFAOYSA-N
MW457.32 g/mol
LogP2.03
Rot. Bonds7

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

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111379156) has the molecular formula C17H24IN5O2 and a molecular weight of 457.32 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111379156
Molecular FormulaC17H24IN5O2
Molecular Weight457.32 g/mol
Exact Mass457.10
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NCCn1cccn1.I
InChIInChI=1S/C17H23N5O2.HI/c1-2-18-17(20-9-11-22-10-3-7-21-22)19-8-6-14-4-5-15-16(12-14)24-13-23-15;/h3-5,7,10,12H,2,6,8-9,11,13H2,1H3,(H2,18,19,20);1H
InChIKeyMTSBWOYUBJQIQH-UHFFFAOYSA-N
XLogP2.03
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 52.03
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-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111379166
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111380988
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993
2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine
CID 111649132
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111379982
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111381056
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-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925978
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904431
tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111380547

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111379156) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1ccc2c(c1)OCO2)NCCn1cccn1.I.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is MTSBWOYUBJQIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.HI/c1-2-18-17(20-9-11-22-10-3-7-21-22)19-8-6-14-4-5-15-16(12-14)24-13-23-15;/h3-5,7,10,12H,2,6,8-9,11,13H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 457.32 g/mol, XLogP of 2.03, 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-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111379156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).