2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine

C23H27FN4O — CID 18693419

IUPAC2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CCC/N=C(\N)N(C)C)on1
InChIInChI=1S/C23H27FN4O/c1-16(18-11-12-20(21(24)14-18)17-8-5-4-6-9-17)22-15-19(29-27-22)10-7-13-26-23(25)28(2)3/h4-6,8-9,11-12,14-16H,7,10,13H2,1-3H3,(H2,25,26)
InChIKeyZJAJNHXRGDKPJB-UHFFFAOYSA-N
MW394.49 g/mol
LogP4.44
Rot. Bonds7

About 2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine

2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine (PubChem CID 18693419) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine
PubChem CID18693419
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CCC/N=C(\N)N(C)C)on1
InChIInChI=1S/C23H27FN4O/c1-16(18-11-12-20(21(24)14-18)17-8-5-4-6-9-17)22-15-19(29-27-22)10-7-13-26-23(25)28(2)3/h4-6,8-9,11-12,14-16H,7,10,13H2,1-3H3,(H2,25,26)
InChIKeyZJAJNHXRGDKPJB-UHFFFAOYSA-N
XLogP4.44
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine (CID 18693419) is 2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine is CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(CCC/N=C(\N)N(C)C)on1.
What is the InChIKey of 2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine?
The InChIKey is ZJAJNHXRGDKPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-16(18-11-12-20(21(24)14-18)17-8-5-4-6-9-17)22-15-19(29-27-22)10-7-13-26-23(25)28(2)3/h4-6,8-9,11-12,14-16H,7,10,13H2,1-3H3,(H2,25,26).
What are the key properties of 2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine?
2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine has a molecular weight of 394.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]propyl]-1,1-dimethylguanidine is sourced from PubChem (CID 18693419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).