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

C17H17N3O4 — CID 23008175

IUPAC4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1cc(-c2noc(-c3ccc(N)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C17H17N3O4/c1-21-13-8-11(9-14(22-2)15(13)23-3)16-19-17(24-20-16)10-4-6-12(18)7-5-10/h4-9H,18H2,1-3H3
InChIKeyNRBFEEJKYZXAKX-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.01
Rot. Bonds5

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

4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 23008175) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID23008175
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOc1cc(-c2noc(-c3ccc(N)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C17H17N3O4/c1-21-13-8-11(9-14(22-2)15(13)23-3)16-19-17(24-20-16)10-4-6-12(18)7-5-10/h4-9H,18H2,1-3H3
InChIKeyNRBFEEJKYZXAKX-UHFFFAOYSA-N
XLogP3.01
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 23008175) is 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is COc1cc(-c2noc(-c3ccc(N)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is NRBFEEJKYZXAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-21-13-8-11(9-14(22-2)15(13)23-3)16-19-17(24-20-16)10-4-6-12(18)7-5-10/h4-9H,18H2,1-3H3.
What are the key properties of 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 327.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 23008175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).