3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline

C16H21N3O2 — CID 116740567

IUPAC3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESCCOC(C)(CC)c1noc(/C=C/c2cccc(N)c2)n1
InChIInChI=1S/C16H21N3O2/c1-4-16(3,20-5-2)15-18-14(21-19-15)10-9-12-7-6-8-13(17)11-12/h6-11H,4-5,17H2,1-3H3/b10-9+
InChIKeyOMCAUQYTIKSQCM-MDZDMXLPSA-N
MW287.36 g/mol
LogP3.48
Rot. Bonds6

About 3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline

3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (PubChem CID 116740567) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.

Molecular Properties

Compound Name3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
PubChem CID116740567
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
SMILESCCOC(C)(CC)c1noc(/C=C/c2cccc(N)c2)n1
InChIInChI=1S/C16H21N3O2/c1-4-16(3,20-5-2)15-18-14(21-19-15)10-9-12-7-6-8-13(17)11-12/h6-11H,4-5,17H2,1-3H3/b10-9+
InChIKeyOMCAUQYTIKSQCM-MDZDMXLPSA-N
XLogP3.48
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 115340174
4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116740617
1-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-amine
CID 116740710
3-[(E)-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 116632651
3-[(E)-2-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 104609642
[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 116740577
3-[(E)-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340239
3-[5-[(E)-2-(3-aminophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]phenol
CID 107921074
3-[(E)-2-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 115340336
5-[(E)-2-(3-aminophenyl)ethenyl]-N-cyclopropyl-1,2,4-oxadiazole-3-carboxamide
CID 102790777
3-[(E)-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline
CID 82896372
3-[(E)-2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethenyl]aniline
CID 115340149

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The IUPAC name of 3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline (CID 116740567) is 3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline.
What is the SMILES notation for 3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The canonical SMILES for 3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is CCOC(C)(CC)c1noc(/C=C/c2cccc(N)c2)n1.
What is the InChIKey of 3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
The InChIKey is OMCAUQYTIKSQCM-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-16(3,20-5-2)15-18-14(21-19-15)10-9-12-7-6-8-13(17)11-12/h6-11H,4-5,17H2,1-3H3/b10-9+.
What are the key properties of 3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline?
3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline has a molecular weight of 287.36 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]ethenyl]aniline is sourced from PubChem (CID 116740567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).