2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine

C27H27FN4O — CID 18693361

IUPAC2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)NCCc2ccccc2)no1
InChIInChI=1S/C27H27FN4O/c1-19(22-12-13-24(25(28)16-22)21-10-6-3-7-11-21)26-17-23(32-33-26)18-31-27(29)30-15-14-20-8-4-2-5-9-20/h2-13,16-17,19H,14-15,18H2,1H3,(H3,29,30,31)
InChIKeyKWARUWRVUOAOPJ-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.28
Rot. Bonds8

About 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine

2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine (PubChem CID 18693361) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine
PubChem CID18693361
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)NCCc2ccccc2)no1
InChIInChI=1S/C27H27FN4O/c1-19(22-12-13-24(25(28)16-22)21-10-6-3-7-11-21)26-17-23(32-33-26)18-31-27(29)30-15-14-20-8-4-2-5-9-20/h2-13,16-17,19H,14-15,18H2,1H3,(H3,29,30,31)
InChIKeyKWARUWRVUOAOPJ-UHFFFAOYSA-N
XLogP5.28
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.28
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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine?
The IUPAC name of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine (CID 18693361) is 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(C/N=C(\N)NCCc2ccccc2)no1.
What is the InChIKey of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine?
The InChIKey is KWARUWRVUOAOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-19(22-12-13-24(25(28)16-22)21-10-6-3-7-11-21)26-17-23(32-33-26)18-31-27(29)30-15-14-20-8-4-2-5-9-20/h2-13,16-17,19H,14-15,18H2,1H3,(H3,29,30,31).
What are the key properties of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine?
2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine has a molecular weight of 442.54 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-1-(2-phenylethyl)guanidine is sourced from PubChem (CID 18693361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).