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

C16H22IN5O2 — CID 111845532

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccnn1C.I
InChIInChI=1S/C16H21N5O2.HI/c1-3-17-16(19-10-13-6-7-20-21(13)2)18-9-12-4-5-14-15(8-12)23-11-22-14;/h4-8H,3,9-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyOKNKPVQWFBNLJA-UHFFFAOYSA-N
MW443.29 g/mol
LogP2.02
Rot. Bonds5

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

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111845532) has the molecular formula C16H22IN5O2 and a molecular weight of 443.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111845532
Molecular FormulaC16H22IN5O2
Molecular Weight443.29 g/mol
Exact Mass443.08
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccnn1C.I
InChIInChI=1S/C16H21N5O2.HI/c1-3-17-16(19-10-13-6-7-20-21(13)2)18-9-12-4-5-14-15(8-12)23-11-22-14;/h4-8H,3,9-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyOKNKPVQWFBNLJA-UHFFFAOYSA-N
XLogP2.02
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.02
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-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954658
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993
2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111846809
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111846182
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955803
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111844144
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111845196
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111845532) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccnn1C.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is OKNKPVQWFBNLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2.HI/c1-3-17-16(19-10-13-6-7-20-21(13)2)18-9-12-4-5-14-15(8-12)23-11-22-14;/h4-8H,3,9-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 443.29 g/mol, XLogP of 2.02, 5 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-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111845532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).