1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine

C18H23FN4O — CID 111151288

IUPAC1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C18H23FN4O/c1-3-4-10-21-18(20-2)23-13-14-8-9-17(22-12-14)24-16-7-5-6-15(19)11-16/h5-9,11-12H,3-4,10,13H2,1-2H3,(H2,20,21,23)
InChIKeyYEUCPJUFZFSVQM-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.48
Rot. Bonds7

About 1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111151288) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111151288
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCCCN/C(=N\C)NCc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C18H23FN4O/c1-3-4-10-21-18(20-2)23-13-14-8-9-17(22-12-14)24-16-7-5-6-15(19)11-16/h5-9,11-12H,3-4,10,13H2,1-2H3,(H2,20,21,23)
InChIKeyYEUCPJUFZFSVQM-UHFFFAOYSA-N
XLogP3.48
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-butoxyethoxy)ethyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111694155
1-butyl-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111149946
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875939
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005503
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249543
tert-butyl N-[2-[[N-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883558
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351472
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340995
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360984
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111878003
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 109431757
1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111878221

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111151288) is 1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine is CCCCN/C(=N\C)NCc1ccc(Oc2cccc(F)c2)nc1.
What is the InChIKey of 1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is YEUCPJUFZFSVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-3-4-10-21-18(20-2)23-13-14-8-9-17(22-12-14)24-16-7-5-6-15(19)11-16/h5-9,11-12H,3-4,10,13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 330.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111151288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).