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

C21H23FN4O — CID 18693356

IUPAC2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine
SMILESCc1c(/N=C(\N)N(C)C)noc1C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H23FN4O/c1-13(19-14(2)20(25-27-19)24-21(23)26(3)4)16-10-11-17(18(22)12-16)15-8-6-5-7-9-15/h5-13H,1-4H3,(H2,23,24,25)
InChIKeyZWWBKITYVVBKFB-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.45
Rot. Bonds4

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

2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine (PubChem CID 18693356) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine
PubChem CID18693356
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine
SMILESCc1c(/N=C(\N)N(C)C)noc1C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H23FN4O/c1-13(19-14(2)20(25-27-19)24-21(23)26(3)4)16-10-11-17(18(22)12-16)15-8-6-5-7-9-15/h5-13H,1-4H3,(H2,23,24,25)
InChIKeyZWWBKITYVVBKFB-UHFFFAOYSA-N
XLogP4.45
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
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]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine?
The IUPAC name of 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine (CID 18693356) is 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine is Cc1c(/N=C(\N)N(C)C)noc1C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine?
The InChIKey is ZWWBKITYVVBKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-13(19-14(2)20(25-27-19)24-21(23)26(3)4)16-10-11-17(18(22)12-16)15-8-6-5-7-9-15/h5-13H,1-4H3,(H2,23,24,25).
What are the key properties of 2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine?
2-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine has a molecular weight of 366.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 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]-4-methyl-1,2-oxazol-3-yl]-1,1-dimethylguanidine is sourced from PubChem (CID 18693356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).