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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Related Compounds

2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methoxyaniline
CID 113305047
4-methoxy-2-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 115411856
5-(2,4-dimethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72863065
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methoxyaniline
CID 115411915
4-methoxy-2-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985890
2-amino-6-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712744
2-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-4-methylaniline
CID 80609645
5-(2,6-difluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72918816
4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65329788
2-methoxy-6-[3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]phenol
CID 136678825
5-(2,4-dimethoxyphenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63026122
5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97438019

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).