1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide

C21H27F2IN4O — CID 111266686

IUPAC1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCc1ccccc1F.I
InChIInChI=1S/C21H26F2N4O.HI/c1-2-24-21(26-15-17-5-3-4-6-18(17)22)25-14-16-7-8-20(19(23)13-16)27-9-11-28-12-10-27;/h3-8,13H,2,9-12,14-15H2,1H3,(H2,24,25,26);1H
InChIKeyREDSOTNLZAZMNM-UHFFFAOYSA-N
MW516.37 g/mol
LogP3.67
Rot. Bonds6

About 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111266686) has the molecular formula C21H27F2IN4O and a molecular weight of 516.37 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111266686
Molecular FormulaC21H27F2IN4O
Molecular Weight516.37 g/mol
Exact Mass516.12
IUPAC Name1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCc1ccccc1F.I
InChIInChI=1S/C21H26F2N4O.HI/c1-2-24-21(26-15-17-5-3-4-6-18(17)22)25-14-16-7-8-20(19(23)13-16)27-9-11-28-12-10-27;/h3-8,13H,2,9-12,14-15H2,1H3,(H2,24,25,26);1H
InChIKeyREDSOTNLZAZMNM-UHFFFAOYSA-N
XLogP3.67
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.37
LogP ≤ 53.67
H-Bond Donors ≤ 52
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-fluorophenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111265325
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178981
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 111176268
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111854020
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111877253
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340917
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979022
4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872998
4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111872999
1-(3-ethoxypropyl)-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111224700
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111201241
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351390

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide (CID 111266686) is 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is REDSOTNLZAZMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O.HI/c1-2-24-21(26-15-17-5-3-4-6-18(17)22)25-14-16-7-8-20(19(23)13-16)27-9-11-28-12-10-27;/h3-8,13H,2,9-12,14-15H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 516.37 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111266686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).