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

C21H23FN4O — CID 18693498

IUPAC1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine
SMILESCCN/C(N)=N/Cc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)on1
InChIInChI=1S/C21H23FN4O/c1-3-24-21(23)25-13-17-12-20(27-26-17)14(2)16-9-10-18(19(22)11-16)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H3,23,24,25)
InChIKeyMIBSEIXGVSXMLX-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.06
Rot. Bonds6

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

1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine (PubChem CID 18693498) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine
PubChem CID18693498
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine
SMILESCCN/C(N)=N/Cc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)on1
InChIInChI=1S/C21H23FN4O/c1-3-24-21(23)25-13-17-12-20(27-26-17)14(2)16-9-10-18(19(22)11-16)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H3,23,24,25)
InChIKeyMIBSEIXGVSXMLX-UHFFFAOYSA-N
XLogP4.06
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.06
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine (CID 18693498) is 1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine is CCN/C(N)=N/Cc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)on1.
What is the InChIKey of 1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine?
The InChIKey is MIBSEIXGVSXMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-3-24-21(23)25-13-17-12-20(27-26-17)14(2)16-9-10-18(19(22)11-16)15-7-5-4-6-8-15/h4-12,14H,3,13H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine?
1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine has a molecular weight of 366.44 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]guanidine is sourced from PubChem (CID 18693498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).