1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide

C18H22FIN4O — CID 110981310

IUPAC1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(Oc2cccc(F)c2)nc1)NCC.I
InChIInChI=1S/C18H21FN4O.HI/c1-3-10-21-18(20-4-2)23-13-14-8-9-17(22-12-14)24-16-7-5-6-15(19)11-16;/h3,5-9,11-12H,1,4,10,13H2,2H3,(H2,20,21,23);1H
InChIKeyAAIPUIRYHWHHFD-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.87
Rot. Bonds7

About 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981310) has the molecular formula C18H22FIN4O and a molecular weight of 456.30 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981310
Molecular FormulaC18H22FIN4O
Molecular Weight456.30 g/mol
Exact Mass456.08
IUPAC Name1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1ccc(Oc2cccc(F)c2)nc1)NCC.I
InChIInChI=1S/C18H21FN4O.HI/c1-3-10-21-18(20-4-2)23-13-14-8-9-17(22-12-14)24-16-7-5-6-15(19)11-16;/h3,5-9,11-12H,1,4,10,13H2,2H3,(H2,20,21,23);1H
InChIKeyAAIPUIRYHWHHFD-UHFFFAOYSA-N
XLogP3.87
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.87
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclopropyl-3-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110988546
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627389
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111877854
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925495
1-[[[N-ethyl-N'-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570602
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111699209
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314174
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021393
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657636
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111091866
1-ethyl-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000486
1-cyclopropyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-methylguanidine;hydroiodide
CID 110030789

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110981310) is 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/Cc1ccc(Oc2cccc(F)c2)nc1)NCC.I.
What is the InChIKey of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is AAIPUIRYHWHHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O.HI/c1-3-10-21-18(20-4-2)23-13-14-8-9-17(22-12-14)24-16-7-5-6-15(19)11-16;/h3,5-9,11-12H,1,4,10,13H2,2H3,(H2,20,21,23);1H.
What are the key properties of 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 456.30 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).