1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide

C20H27FIN3O2 — CID 111396706

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(OC)c1O)NCCc1cccc(F)c1.I
InChIInChI=1S/C20H26FN3O2.HI/c1-3-22-20(23-12-10-15-6-4-8-17(21)14-15)24-13-11-16-7-5-9-18(26-2)19(16)25;/h4-9,14,25H,3,10-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyLZVJQGISZGKOST-UHFFFAOYSA-N
MW487.36 g/mol
LogP3.50
Rot. Bonds8

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111396706) has the molecular formula C20H27FIN3O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111396706
Molecular FormulaC20H27FIN3O2
Molecular Weight487.36 g/mol
Exact Mass487.11
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(OC)c1O)NCCc1cccc(F)c1.I
InChIInChI=1S/C20H26FN3O2.HI/c1-3-22-20(23-12-10-15-6-4-8-17(21)14-15)24-13-11-16-7-5-9-18(26-2)19(16)25;/h4-9,14,25H,3,10-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyLZVJQGISZGKOST-UHFFFAOYSA-N
XLogP3.50
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111396202
1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340973
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111395975
1-ethyl-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111785270
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111785985
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194211
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395104
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111396091
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277625
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111797589

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111396706) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1cccc(OC)c1O)NCCc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is LZVJQGISZGKOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2.HI/c1-3-22-20(23-12-10-15-6-4-8-17(21)14-15)24-13-11-16-7-5-9-18(26-2)19(16)25;/h4-9,14,25H,3,10-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 487.36 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111396706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).