2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H20FIN4OS — CID 111091745

IUPAC2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCCc1cccs1
InChIInChI=1S/C19H19FN4OS.HI/c20-15-3-5-16(6-4-15)25-18-12-14(7-9-22-18)13-24-19(21)23-10-8-17-2-1-11-26-17;/h1-7,9,11-12H,8,10,13H2,(H3,21,23,24);1H
InChIKeyFKRIYFHIBGUTMM-UHFFFAOYSA-N
MW498.37 g/mol
LogP4.34
Rot. Bonds7

About 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111091745) has the molecular formula C19H20FIN4OS and a molecular weight of 498.37 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111091745
Molecular FormulaC19H20FIN4OS
Molecular Weight498.37 g/mol
Exact Mass498.04
IUPAC Name2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCCc1cccs1
InChIInChI=1S/C19H19FN4OS.HI/c20-15-3-5-16(6-4-15)25-18-12-14(7-9-22-18)13-24-19(21)23-10-8-17-2-1-11-26-17;/h1-7,9,11-12H,8,10,13H2,(H3,21,23,24);1H
InChIKeyFKRIYFHIBGUTMM-UHFFFAOYSA-N
XLogP4.34
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 54.34
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

2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 110914204
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111091747
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111091711
2-[(6-methoxynaphthalen-2-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111039079
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-1-propylguanidine
CID 111051132
2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111051286
1-(3,5-dimethylphenyl)-2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]guanidine
CID 111091728
1-butyl-2-[[2-(4-ethoxyphenoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111051125
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805044
2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111079364
2-[[4-(4-fluorophenoxy)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111037288

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111091745) is 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCCc1cccs1.
What is the InChIKey of 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is FKRIYFHIBGUTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4OS.HI/c20-15-3-5-16(6-4-15)25-18-12-14(7-9-22-18)13-24-19(21)23-10-8-17-2-1-11-26-17;/h1-7,9,11-12H,8,10,13H2,(H3,21,23,24);1H.
What are the key properties of 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111091745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).