1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C19H24FIN4O2 — CID 111138860

IUPAC1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2cccc(F)c2)nc1)NCC1CCCO1.I
InChIInChI=1S/C19H23FN4O2.HI/c1-21-19(24-13-17-6-3-9-25-17)23-12-14-7-8-18(22-11-14)26-16-5-2-4-15(20)10-16;/h2,4-5,7-8,10-11,17H,3,6,9,12-13H2,1H3,(H2,21,23,24);1H
InChIKeyLDTFEZUQNCFURV-UHFFFAOYSA-N
MW486.33 g/mol
LogP3.47
Rot. Bonds6

About 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111138860) has the molecular formula C19H24FIN4O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111138860
Molecular FormulaC19H24FIN4O2
Molecular Weight486.33 g/mol
Exact Mass486.09
IUPAC Name1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2cccc(F)c2)nc1)NCC1CCCO1.I
InChIInChI=1S/C19H23FN4O2.HI/c1-21-19(24-13-17-6-3-9-25-17)23-12-14-7-8-18(22-11-14)26-16-5-2-4-15(20)10-16;/h2,4-5,7-8,10-11,17H,3,6,9,12-13H2,1H3,(H2,21,23,24);1H
InChIKeyLDTFEZUQNCFURV-UHFFFAOYSA-N
XLogP3.47
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 53.47
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

1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875939
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360984
2-methyl-1-(oxolan-2-ylmethyl)-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111834955
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249543
1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151288
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 109431757
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005503
tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883558
1-[2-(2-butoxyethoxy)ethyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111694155
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584415
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111878003

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111138860) is 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2cccc(F)c2)nc1)NCC1CCCO1.I.
What is the InChIKey of 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LDTFEZUQNCFURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2.HI/c1-21-19(24-13-17-6-3-9-25-17)23-12-14-7-8-18(22-11-14)26-16-5-2-4-15(20)10-16;/h2,4-5,7-8,10-11,17H,3,6,9,12-13H2,1H3,(H2,21,23,24);1H.
What are the key properties of 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 486.33 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111138860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).