2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine

C21H23FN2O4 — CID 119123449

IUPAC2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCc2coc(-c3ccc(F)cc3)n2)c(OC)c1OC
InChIInChI=1S/C21H23FN2O4/c1-25-18-9-6-15(19(26-2)20(18)27-3)12-23-11-10-17-13-28-21(24-17)14-4-7-16(22)8-5-14/h4-9,13,23H,10-12H2,1-3H3
InChIKeyUQURMELIKPWGMY-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.84
Rot. Bonds9

About 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine

2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine (PubChem CID 119123449) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
PubChem CID119123449
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CNCCc2coc(-c3ccc(F)cc3)n2)c(OC)c1OC
InChIInChI=1S/C21H23FN2O4/c1-25-18-9-6-15(19(26-2)20(18)27-3)12-23-11-10-17-13-28-21(24-17)14-4-7-16(22)8-5-14/h4-9,13,23H,10-12H2,1-3H3
InChIKeyUQURMELIKPWGMY-UHFFFAOYSA-N
XLogP3.84
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 56673253
N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 60727772
N-[[2-(4-tert-butylphenyl)-1,3-oxazol-4-yl]methyl]-1-(2,3-dimethoxyphenyl)methanamine
CID 56682809
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216072
2-(4-fluorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367731
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111590944
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 51133290
2-(2,5-dimethoxyphenyl)-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 56669444
2-(2,5-dimethoxyphenyl)-N-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 56659063
4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline
CID 133360951
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-methoxyurea
CID 86816786
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine (CID 119123449) is 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine is COc1ccc(CNCCc2coc(-c3ccc(F)cc3)n2)c(OC)c1OC.
What is the InChIKey of 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
The InChIKey is UQURMELIKPWGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-25-18-9-6-15(19(26-2)20(18)27-3)12-23-11-10-17-13-28-21(24-17)14-4-7-16(22)8-5-14/h4-9,13,23H,10-12H2,1-3H3.
What are the key properties of 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine?
2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine has a molecular weight of 386.42 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 119123449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).