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

C21H23FN4O — CID 18693343

IUPAC2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine
SMILESCC/N=C(\N)Nc1cc(C(C)(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C21H23FN4O/c1-4-24-20(23)25-19-13-18(26-27-19)21(2,3)15-10-11-16(17(22)12-15)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3,(H3,23,24,25)
InChIKeyHPCKVEQSUYNRJT-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.55
Rot. Bonds5

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

2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine (PubChem CID 18693343) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine.

Molecular Properties

Compound Name2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine
PubChem CID18693343
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine
SMILESCC/N=C(\N)Nc1cc(C(C)(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C21H23FN4O/c1-4-24-20(23)25-19-13-18(26-27-19)21(2,3)15-10-11-16(17(22)12-15)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3,(H3,23,24,25)
InChIKeyHPCKVEQSUYNRJT-UHFFFAOYSA-N
XLogP4.55
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.55
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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Related Compounds

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1,3-Bis[3-(4-ethylphenyl)-1,2-oxazol-5-yl]urea
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(R)-3-[1-(2-Fluoro-biphenyl-4-yl)-ethyl]-isoxazol-5-ylamine
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CID 10157465
CID 10157465
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CID 11219783

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine?
The IUPAC name of 2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine (CID 18693343) is 2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine.
What is the SMILES notation for 2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine?
The canonical SMILES for 2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine is CC/N=C(\N)Nc1cc(C(C)(C)c2ccc(-c3ccccc3)c(F)c2)no1.
What is the InChIKey of 2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine?
The InChIKey is HPCKVEQSUYNRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-4-24-20(23)25-19-13-18(26-27-19)21(2,3)15-10-11-16(17(22)12-15)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3,(H3,23,24,25).
What are the key properties of 2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine?
2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine has a molecular weight of 366.44 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]guanidine is sourced from PubChem (CID 18693343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).