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

C21H23FN4O2 — CID 18693339

IUPAC1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\N)Nc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C21H23FN4O2/c1-14(19-13-20(28-26-19)25-21(23)24-10-11-27-2)16-8-9-17(18(22)12-16)15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyMGHLPLRDLCBFMK-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.01
Rot. Bonds7

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

1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine (PubChem CID 18693339) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine
PubChem CID18693339
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine
SMILESCOCC/N=C(\N)Nc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1
InChIInChI=1S/C21H23FN4O2/c1-14(19-13-20(28-26-19)25-21(23)24-10-11-27-2)16-8-9-17(18(22)12-16)15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyMGHLPLRDLCBFMK-UHFFFAOYSA-N
XLogP4.01
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine?
The IUPAC name of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine (CID 18693339) is 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine.
What is the SMILES notation for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine?
The canonical SMILES for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine is COCC/N=C(\N)Nc1cc(C(C)c2ccc(-c3ccccc3)c(F)c2)no1.
What is the InChIKey of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine?
The InChIKey is MGHLPLRDLCBFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-14(19-13-20(28-26-19)25-21(23)24-10-11-27-2)16-8-9-17(18(22)12-16)15-6-4-3-5-7-15/h3-9,12-14H,10-11H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine?
1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine has a molecular weight of 382.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2-(2-methoxyethyl)guanidine is sourced from PubChem (CID 18693339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).