1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine

C14H17FN4O — CID 111965217

IUPAC1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCc1ccon1
InChIInChI=1S/C14H17FN4O/c1-16-14(18-10-13-6-8-20-19-13)17-7-5-11-3-2-4-12(15)9-11/h2-4,6,8-9H,5,7,10H2,1H3,(H2,16,17,18)
InChIKeyVEUGGUBAIXISQO-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.72
Rot. Bonds5

About 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine

1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine (PubChem CID 111965217) has the molecular formula C14H17FN4O and a molecular weight of 276.32 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
PubChem CID111965217
Molecular FormulaC14H17FN4O
Molecular Weight276.32 g/mol
Exact Mass276.14
IUPAC Name1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
SMILESC/N=C(/NCCc1cccc(F)c1)NCc1ccon1
InChIInChI=1S/C14H17FN4O/c1-16-14(18-10-13-6-8-20-19-13)17-7-5-11-3-2-4-12(15)9-11/h2-4,6,8-9H,5,7,10H2,1H3,(H2,16,17,18)
InChIKeyVEUGGUBAIXISQO-UHFFFAOYSA-N
XLogP1.72
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.72
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

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964524
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111395485
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394918
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260298
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395128
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111519024
1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111963898
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111395008

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine (CID 111965217) is 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine is C/N=C(/NCCc1cccc(F)c1)NCc1ccon1.
What is the InChIKey of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine?
The InChIKey is VEUGGUBAIXISQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-16-14(18-10-13-6-8-20-19-13)17-7-5-11-3-2-4-12(15)9-11/h2-4,6,8-9H,5,7,10H2,1H3,(H2,16,17,18).
What are the key properties of 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine?
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine has a molecular weight of 276.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine is sourced from PubChem (CID 111965217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).