N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline

C25H23FN2O2 — CID 56675601

IUPACN-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline
SMILESCCOc1ccccc1N(Cc1ccccc1)Cc1coc(-c2cccc(F)c2)n1
InChIInChI=1S/C25H23FN2O2/c1-2-29-24-14-7-6-13-23(24)28(16-19-9-4-3-5-10-19)17-22-18-30-25(27-22)20-11-8-12-21(26)15-20/h3-15,18H,2,16-17H2,1H3
InChIKeyLYLYVSRSAYZSFL-UHFFFAOYSA-N
MW402.47 g/mol
LogP6.09
Rot. Bonds8

About N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline

N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline (PubChem CID 56675601) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline.

Molecular Properties

Compound NameN-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline
PubChem CID56675601
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC NameN-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline
SMILESCCOc1ccccc1N(Cc1ccccc1)Cc1coc(-c2cccc(F)c2)n1
InChIInChI=1S/C25H23FN2O2/c1-2-29-24-14-7-6-13-23(24)28(16-19-9-4-3-5-10-19)17-22-18-30-25(27-22)20-11-8-12-21(26)15-20/h3-15,18H,2,16-17H2,1H3
InChIKeyLYLYVSRSAYZSFL-UHFFFAOYSA-N
XLogP6.09
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline?
The IUPAC name of N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline (CID 56675601) is N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline.
What is the SMILES notation for N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline?
The canonical SMILES for N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline is CCOc1ccccc1N(Cc1ccccc1)Cc1coc(-c2cccc(F)c2)n1.
What is the InChIKey of N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline?
The InChIKey is LYLYVSRSAYZSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-2-29-24-14-7-6-13-23(24)28(16-19-9-4-3-5-10-19)17-22-18-30-25(27-22)20-11-8-12-21(26)15-20/h3-15,18H,2,16-17H2,1H3.
What are the key properties of N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline?
N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline has a molecular weight of 402.47 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-ethoxy-N-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methyl]aniline is sourced from PubChem (CID 56675601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).