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

C20H27FIN3O2 — CID 109406843

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCOCc1ccccc1OC.I
InChIInChI=1S/C20H26FN3O2.HI/c1-3-22-20(24-14-16-7-6-9-18(21)13-16)23-11-12-26-15-17-8-4-5-10-19(17)25-2;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyLESPDAWBMPXNOA-UHFFFAOYSA-N
MW487.36 g/mol
LogP3.72
Rot. Bonds9

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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide (PubChem CID 109406843) has the molecular formula C20H27FIN3O2 and a molecular weight of 487.36 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
PubChem CID109406843
Molecular FormulaC20H27FIN3O2
Molecular Weight487.36 g/mol
Exact Mass487.11
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCCOCc1ccccc1OC.I
InChIInChI=1S/C20H26FN3O2.HI/c1-3-22-20(24-14-16-7-6-9-18(21)13-16)23-11-12-26-15-17-8-4-5-10-19(17)25-2;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyLESPDAWBMPXNOA-UHFFFAOYSA-N
XLogP3.72
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[(2-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine
CID 109401945
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216704
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111876046
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111201438
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339124
1-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide (CID 109406843) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCCOCc1ccccc1OC.I.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?
The InChIKey is LESPDAWBMPXNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2.HI/c1-3-22-20(24-14-16-7-6-9-18(21)13-16)23-11-12-26-15-17-8-4-5-10-19(17)25-2;/h4-10,13H,3,11-12,14-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide has a molecular weight of 487.36 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109406843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).