1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

C23H23FN6O — CID 111590667

IUPAC1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C23H23FN6O/c1-16-3-6-18(7-4-16)22-29-19(14-31-22)13-28-23(25-2)27-12-17-5-8-21(20(24)11-17)30-10-9-26-15-30/h3-11,14-15H,12-13H2,1-2H3,(H2,25,27,28)
InChIKeyHBIXMXKCXZRPQV-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.84
Rot. Bonds6

About 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (PubChem CID 111590667) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
PubChem CID111590667
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)NCc1coc(-c2ccc(C)cc2)n1
InChIInChI=1S/C23H23FN6O/c1-16-3-6-18(7-4-16)22-29-19(14-31-22)13-28-23(25-2)27-12-17-5-8-21(20(24)11-17)30-10-9-26-15-30/h3-11,14-15H,12-13H2,1-2H3,(H2,25,27,28)
InChIKeyHBIXMXKCXZRPQV-UHFFFAOYSA-N
XLogP3.84
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.84
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-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591669
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109430870
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934606
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956087
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590947
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111534630
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602855
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362379
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850936
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626868
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590782
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592109

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (CID 111590667) is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is C/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)NCc1coc(-c2ccc(C)cc2)n1.
What is the InChIKey of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The InChIKey is HBIXMXKCXZRPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-16-3-6-18(7-4-16)22-29-19(14-31-22)13-28-23(25-2)27-12-17-5-8-21(20(24)11-17)30-10-9-26-15-30/h3-11,14-15H,12-13H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine has a molecular weight of 418.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111590667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).