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

C20H21FN4O — CID 18693821

IUPAC1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)on1
InChIInChI=1S/C20H21FN4O/c1-13(19-11-16(25-26-19)12-24-20(22)23-2)15-8-9-17(18(21)10-15)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H3,22,23,24)
InChIKeyUBDSMQIHDGPSEF-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.67
Rot. Bonds5

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

1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine (PubChem CID 18693821) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine
PubChem CID18693821
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)on1
InChIInChI=1S/C20H21FN4O/c1-13(19-11-16(25-26-19)12-24-20(22)23-2)15-8-9-17(18(21)10-15)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H3,22,23,24)
InChIKeyUBDSMQIHDGPSEF-UHFFFAOYSA-N
XLogP3.67
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.67
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 1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine (CID 18693821) is 1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine is C/N=C(\N)NCc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)on1.
What is the InChIKey of 1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine?
The InChIKey is UBDSMQIHDGPSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-13(19-11-16(25-26-19)12-24-20(22)23-2)15-8-9-17(18(21)10-15)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine?
1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine has a molecular weight of 352.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 18693821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).