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

C19H25IN4O3 — CID 111844144

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1cccnc1OCC.I
InChIInChI=1S/C19H24N4O3.HI/c1-3-20-19(23-12-15-6-5-9-21-18(15)24-4-2)22-11-14-7-8-16-17(10-14)26-13-25-16;/h5-10H,3-4,11-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyYFNPDSSSFLJFGX-UHFFFAOYSA-N
MW484.34 g/mol
LogP3.08
Rot. Bonds7

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

2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111844144) has the molecular formula C19H25IN4O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111844144
Molecular FormulaC19H25IN4O3
Molecular Weight484.34 g/mol
Exact Mass484.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1cccnc1OCC.I
InChIInChI=1S/C19H24N4O3.HI/c1-3-20-19(23-12-15-6-5-9-21-18(15)24-4-2)22-11-14-7-8-16-17(10-14)26-13-25-16;/h5-10H,3-4,11-13H2,1-2H3,(H2,20,22,23);1H
InChIKeyYFNPDSSSFLJFGX-UHFFFAOYSA-N
XLogP3.08
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 53.08
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-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900054
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111846256
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111844551
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900055
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871170
1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857249
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111200277
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111845532
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374882

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide (CID 111844144) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1cccnc1OCC.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is YFNPDSSSFLJFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.HI/c1-3-20-19(23-12-15-6-5-9-21-18(15)24-4-2)22-11-14-7-8-16-17(10-14)26-13-25-16;/h5-10H,3-4,11-13H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 484.34 g/mol, XLogP of 3.08, 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-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111844144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).