2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline

C25H24FN3O3 — CID 46339183

IUPAC2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCCOc1ccc(OCC)c(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)c1
InChIInChI=1S/C25H24FN3O3/c1-3-30-18-14-15-22(31-4-2)21(16-18)27-23(19-12-8-9-13-20(19)26)25-29-28-24(32-25)17-10-6-5-7-11-17/h5-16,23,27H,3-4H2,1-2H3
InChIKeyZWKUKUQBTFSGIK-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.87
Rot. Bonds9

About 2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline

2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (PubChem CID 46339183) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
PubChem CID46339183
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
SMILESCCOc1ccc(OCC)c(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)c1
InChIInChI=1S/C25H24FN3O3/c1-3-30-18-14-15-22(31-4-2)21(16-18)27-23(19-12-8-9-13-20(19)26)25-29-28-24(32-25)17-10-6-5-7-11-17/h5-16,23,27H,3-4H2,1-2H3
InChIKeyZWKUKUQBTFSGIK-UHFFFAOYSA-N
XLogP5.87
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxy-5-methylaniline
CID 92656892
3,4-difluoro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 20944491
4-fluoro-N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700688
4-ethoxy-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 92700728
4-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 20944456
N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,4-dimethoxybenzamide
CID 92711139
4-ethoxy-N-[phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 46377580
(1R)-1-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 92707818
5-chloro-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxybenzamide
CID 22434124
5-chloro-N-[(S)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxybenzamide
CID 92700778
N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-methylphenyl)ethanamine
CID 92707841
5-bromo-N-[(S)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-methoxybenzamide
CID 92700770

Frequently Asked Questions

What is the IUPAC name of 2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The IUPAC name of 2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline (CID 46339183) is 2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline.
What is the SMILES notation for 2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The canonical SMILES for 2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is CCOc1ccc(OCC)c(NC(c2nnc(-c3ccccc3)o2)c2ccccc2F)c1.
What is the InChIKey of 2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
The InChIKey is ZWKUKUQBTFSGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-3-30-18-14-15-22(31-4-2)21(16-18)27-23(19-12-8-9-13-20(19)26)25-29-28-24(32-25)17-10-6-5-7-11-17/h5-16,23,27H,3-4H2,1-2H3.
What are the key properties of 2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline?
2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline has a molecular weight of 433.48 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethoxy-N-[(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline is sourced from PubChem (CID 46339183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).