2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide

C20H25FIN3O3 — CID 111713835

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(OC)c1ccc(F)cc1.I
InChIInChI=1S/C20H24FN3O3.HI/c1-3-22-20(23-11-14-4-9-17-18(10-14)27-13-26-17)24-12-19(25-2)15-5-7-16(21)8-6-15;/h4-10,19H,3,11-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyQWZLMWVPDPBUEU-UHFFFAOYSA-N
MW501.34 g/mol
LogP3.62
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide (PubChem CID 111713835) has the molecular formula C20H25FIN3O3 and a molecular weight of 501.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
PubChem CID111713835
Molecular FormulaC20H25FIN3O3
Molecular Weight501.34 g/mol
Exact Mass501.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(OC)c1ccc(F)cc1.I
InChIInChI=1S/C20H24FN3O3.HI/c1-3-22-20(23-11-14-4-9-17-18(10-14)27-13-26-17)24-12-19(25-2)15-5-7-16(21)8-6-15;/h4-10,19H,3,11-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyQWZLMWVPDPBUEU-UHFFFAOYSA-N
XLogP3.62
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.34
LogP ≤ 53.62
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

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
CID 111713957
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111845564
methyl 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111844423
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111997701
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxy-2-phenylethyl)guanidine
CID 111875811
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111997709
1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-(furan-2-ylmethyl)guanidine
CID 111544295
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714552
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111843552
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-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide (CID 111713835) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(OC)c1ccc(F)cc1.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The InChIKey is QWZLMWVPDPBUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O3.HI/c1-3-22-20(23-11-14-4-9-17-18(10-14)27-13-26-17)24-12-19(25-2)15-5-7-16(21)8-6-15;/h4-10,19H,3,11-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide has a molecular weight of 501.34 g/mol, XLogP of 3.62, 7 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-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111713835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).