4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline

C14H17N3O3 — CID 115411862

IUPAC4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(N)c(-c2nc(C3CCCOC3)no2)c1
InChIInChI=1S/C14H17N3O3/c1-18-10-4-5-12(15)11(7-10)14-16-13(17-20-14)9-3-2-6-19-8-9/h4-5,7,9H,2-3,6,8,15H2,1H3
InChIKeyQWGLQLCESDGYAN-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.22
Rot. Bonds3

About 4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline

4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115411862) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115411862
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1ccc(N)c(-c2nc(C3CCCOC3)no2)c1
InChIInChI=1S/C14H17N3O3/c1-18-10-4-5-12(15)11(7-10)14-16-13(17-20-14)9-3-2-6-19-8-9/h4-5,7,9H,2-3,6,8,15H2,1H3
InChIKeyQWGLQLCESDGYAN-UHFFFAOYSA-N
XLogP2.22
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 115411862) is 4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is COc1ccc(N)c(-c2nc(C3CCCOC3)no2)c1.
What is the InChIKey of 4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is QWGLQLCESDGYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-18-10-4-5-12(15)11(7-10)14-16-13(17-20-14)9-3-2-6-19-8-9/h4-5,7,9H,2-3,6,8,15H2,1H3.
What are the key properties of 4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline?
4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 275.31 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115411862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).