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

C21H17N3O2 — CID 23008157

IUPAC3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(-c3ccc(OCc4ccccc4)cc3)no2)c1
InChIInChI=1S/C21H17N3O2/c22-18-8-4-7-17(13-18)21-23-20(24-26-21)16-9-11-19(12-10-16)25-14-15-5-2-1-3-6-15/h1-13H,14,22H2
InChIKeyVKGZAGLEDHGBGF-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.56
Rot. Bonds5

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

3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 23008157) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID23008157
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1cccc(-c2nc(-c3ccc(OCc4ccccc4)cc3)no2)c1
InChIInChI=1S/C21H17N3O2/c22-18-8-4-7-17(13-18)21-23-20(24-26-21)16-9-11-19(12-10-16)25-14-15-5-2-1-3-6-15/h1-13H,14,22H2
InChIKeyVKGZAGLEDHGBGF-UHFFFAOYSA-N
XLogP4.56
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-phenylmethoxyphenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 8778801
5-(4-methylphenyl)-3-(3-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 42851376
3-(4-phenylmethoxyphenyl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 6464068
[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008072
3-[4-[(3-fluorophenyl)methoxy]phenyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 46044104
5-(4-chlorophenyl)-3-[4-[(3-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851419
3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 42281999
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525251
5-(3,5-dimethoxyphenyl)-3-[4-[(3-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 83287381
5-[3-[(3-bromophenoxy)methyl]phenyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 19326225
3-[5-[4-[(4-chlorophenoxy)methyl]phenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11486592
3-[5-(2-phenoxyethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525276

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 23008157) is 3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1cccc(-c2nc(-c3ccc(OCc4ccccc4)cc3)no2)c1.
What is the InChIKey of 3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is VKGZAGLEDHGBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c22-18-8-4-7-17(13-18)21-23-20(24-26-21)16-9-11-19(12-10-16)25-14-15-5-2-1-3-6-15/h1-13H,14,22H2.
What are the key properties of 3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline?
3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 343.39 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 23008157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).