1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

C25H24FN5O2 — CID 111590543

IUPAC1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C25H24FN5O2/c1-17-8-10-18(11-9-17)24-31-21(16-32-24)15-30-25(27-2)29-14-19-5-4-12-28-23(19)33-22-7-3-6-20(26)13-22/h3-13,16H,14-15H2,1-2H3,(H2,27,29,30)
InChIKeyVMZVOILOHXZVKQ-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.84
Rot. Bonds7

About 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (PubChem CID 111590543) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
PubChem CID111590543
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C25H24FN5O2/c1-17-8-10-18(11-9-17)24-31-21(16-32-24)15-30-25(27-2)29-14-19-5-4-12-28-23(19)33-22-7-3-6-20(26)13-22/h3-13,16H,14-15H2,1-2H3,(H2,27,29,30)
InChIKeyVMZVOILOHXZVKQ-UHFFFAOYSA-N
XLogP4.84
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591217
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979870
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350694
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183961
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977155
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552846
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362533
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705619
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 111592113
1-cyclohexyl-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110957065
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111590510
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590947

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (CID 111590543) is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is C/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NCc1cccnc1Oc1cccc(F)c1.
What is the InChIKey of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The InChIKey is VMZVOILOHXZVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-17-8-10-18(11-9-17)24-31-21(16-32-24)15-30-25(27-2)29-14-19-5-4-12-28-23(19)33-22-7-3-6-20(26)13-22/h3-13,16H,14-15H2,1-2H3,(H2,27,29,30).
What are the key properties of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine has a molecular weight of 445.50 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111590543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).