1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine

C22H23FN4O — CID 111135857

IUPAC1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1ccnc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN4O/c1-24-22(26-14-11-17-5-3-2-4-6-17)27-16-18-12-13-25-21(15-18)28-20-9-7-19(23)8-10-20/h2-10,12-13,15H,11,14,16H2,1H3,(H2,24,26,27)
InChIKeyVYJSERDNDBLMFE-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.92
Rot. Bonds7

About 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine

1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine (PubChem CID 111135857) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
PubChem CID111135857
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1ccnc(Oc2ccc(F)cc2)c1
InChIInChI=1S/C22H23FN4O/c1-24-22(26-14-11-17-5-3-2-4-6-17)27-16-18-12-13-25-21(15-18)28-20-9-7-19(23)8-10-20/h2-10,12-13,15H,11,14,16H2,1H3,(H2,24,26,27)
InChIKeyVYJSERDNDBLMFE-UHFFFAOYSA-N
XLogP3.92
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.92
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'}

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Related Compounds

1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340721
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231831
1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111881307
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111001503
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851387
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893355
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611417
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955076
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962449
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962448
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109431758

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine (CID 111135857) is 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine is C/N=C(\NCCc1ccccc1)NCc1ccnc(Oc2ccc(F)cc2)c1.
What is the InChIKey of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
The InChIKey is VYJSERDNDBLMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-24-22(26-14-11-17-5-3-2-4-6-17)27-16-18-12-13-25-21(15-18)28-20-9-7-19(23)8-10-20/h2-10,12-13,15H,11,14,16H2,1H3,(H2,24,26,27).
What are the key properties of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine?
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine has a molecular weight of 378.45 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111135857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).