2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

C21H28IN3O3 — CID 111846256

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccccc1COCC.I
InChIInChI=1S/C21H27N3O3.HI/c1-3-22-21(23-12-16-9-10-19-20(11-16)27-15-26-19)24-13-17-7-5-6-8-18(17)14-25-4-2;/h5-11H,3-4,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyOWSPCNMOMOYPQP-UHFFFAOYSA-N
MW497.38 g/mol
LogP3.83
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111846256) has the molecular formula C21H28IN3O3 and a molecular weight of 497.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111846256
Molecular FormulaC21H28IN3O3
Molecular Weight497.38 g/mol
Exact Mass497.12
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccccc1COCC.I
InChIInChI=1S/C21H27N3O3.HI/c1-3-22-21(23-12-16-9-10-19-20(11-16)27-15-26-19)24-13-17-7-5-6-8-18(17)14-25-4-2;/h5-11H,3-4,12-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyOWSPCNMOMOYPQP-UHFFFAOYSA-N
XLogP3.83
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 111844144
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374882
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine
CID 111845285
1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250615
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111379800
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111845033
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111846256) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccccc1COCC.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is OWSPCNMOMOYPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.HI/c1-3-22-21(23-12-16-9-10-19-20(11-16)27-15-26-19)24-13-17-7-5-6-8-18(17)14-25-4-2;/h5-11H,3-4,12-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 497.38 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111846256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).