1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C24H28FIN4O2 — CID 109417259

IUPAC1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCC(C)(O)c1ccccc1.I
InChIInChI=1S/C24H27FN4O2.HI/c1-3-26-23(29-17-24(2,30)19-7-5-4-6-8-19)28-16-18-13-14-27-22(15-18)31-21-11-9-20(25)10-12-21;/h4-15,30H,3,16-17H2,1-2H3,(H2,26,28,29);1H
InChIKeyAAFLOEQPOIJPQI-UHFFFAOYSA-N
MW550.42 g/mol
LogP4.59
Rot. Bonds8

About 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109417259) has the molecular formula C24H28FIN4O2 and a molecular weight of 550.42 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109417259
Molecular FormulaC24H28FIN4O2
Molecular Weight550.42 g/mol
Exact Mass550.12
IUPAC Name1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCC(C)(O)c1ccccc1.I
InChIInChI=1S/C24H27FN4O2.HI/c1-3-26-23(29-17-24(2,30)19-7-5-4-6-8-19)28-16-18-13-14-27-22(15-18)31-21-11-9-20(25)10-12-21;/h4-15,30H,3,16-17H2,1-2H3,(H2,26,28,29);1H
InChIKeyAAFLOEQPOIJPQI-UHFFFAOYSA-N
XLogP4.59
TPSA78.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 54.59
H-Bond Donors ≤ 53
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-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655316
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109417897
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111612019
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylpropyl)guanidine
CID 111179128
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345689
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417028
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715780
1-tert-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 110964392
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111713385
1-ethyl-2-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418456
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 109418583
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111653662

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109417259) is 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCC(C)(O)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is AAFLOEQPOIJPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2.HI/c1-3-26-23(29-17-24(2,30)19-7-5-4-6-8-19)28-16-18-13-14-27-22(15-18)31-21-11-9-20(25)10-12-21;/h4-15,30H,3,16-17H2,1-2H3,(H2,26,28,29);1H.
What are the key properties of 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 550.42 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109417259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).