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

C18H19N3O3 — CID 42281999

IUPAC3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCCOc1ccc(-c2nc(-c3cccc(N)c3)no2)cc1OCC
InChIInChI=1S/C18H19N3O3/c1-3-22-15-9-8-13(11-16(15)23-4-2)18-20-17(21-24-18)12-6-5-7-14(19)10-12/h5-11H,3-4,19H2,1-2H3
InChIKeyNYJNMVLRZQZQDW-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.78
Rot. Bonds6

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

3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 42281999) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID42281999
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCCOc1ccc(-c2nc(-c3cccc(N)c3)no2)cc1OCC
InChIInChI=1S/C18H19N3O3/c1-3-22-15-9-8-13(11-16(15)23-4-2)18-20-17(21-24-18)12-6-5-7-14(19)10-12/h5-11H,3-4,19H2,1-2H3
InChIKeyNYJNMVLRZQZQDW-UHFFFAOYSA-N
XLogP3.78
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.78
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

5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole
CID 53138486
5-[3-ethoxy-4-(2-(18F)fluoroethoxy)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 159007615
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525251
[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methanol
CID 25110365
5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole
CID 25110373
2-[4-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyphenoxy]acetic acid
CID 23010360
N-[3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 35521962
5-(3,4-diethoxyphenyl)-3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazole
CID 58344618
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 28534056
5-(2-bromophenyl)-3-(3-ethoxy-4-methoxyphenyl)-1,2,4-oxadiazole
CID 2979292
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013
3-[3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008157

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline (CID 42281999) is 3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline is CCOc1ccc(-c2nc(-c3cccc(N)c3)no2)cc1OCC.
What is the InChIKey of 3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is NYJNMVLRZQZQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-22-15-9-8-13(11-16(15)23-4-2)18-20-17(21-24-18)12-6-5-7-14(19)10-12/h5-11H,3-4,19H2,1-2H3.
What are the key properties of 3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline?
3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 325.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 42281999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).