2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol

C20H23N3O3 — CID 163612842

IUPAC2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol
SMILESCCOc1ccc(-c2nc(-c3cccc(CNCCO)c3C)no2)cc1
InChIInChI=1S/C20H23N3O3/c1-3-25-17-9-7-15(8-10-17)20-22-19(23-26-20)18-6-4-5-16(14(18)2)13-21-11-12-24/h4-10,21,24H,3,11-13H2,1-2H3
InChIKeyPHOBSOZSIIKAKY-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.19
Rot. Bonds8

About 2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol

2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol (PubChem CID 163612842) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol
PubChem CID163612842
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol
SMILESCCOc1ccc(-c2nc(-c3cccc(CNCCO)c3C)no2)cc1
InChIInChI=1S/C20H23N3O3/c1-3-25-17-9-7-15(8-10-17)20-22-19(23-26-20)18-6-4-5-16(14(18)2)13-21-11-12-24/h4-10,21,24H,3,11-13H2,1-2H3
InChIKeyPHOBSOZSIIKAKY-UHFFFAOYSA-N
XLogP3.19
TPSA80.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 867105
2-[[2-ethoxy-6-[[3-[3-[[6-ethoxy-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-pyridinyl]methylamino]ethanol
CID 135361046
3-(4-ethoxyphenyl)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527903
5-(4-ethoxyphenyl)-3-(4-pyrrol-1-ylphenyl)-1,2,4-oxadiazole
CID 4916212
1-[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-3-propan-2-ylurea
CID 50778295
3-(3,5-dimethyl-1-benzofuran-2-yl)-5-(4-ethoxyphenyl)-1,2,4-oxadiazole
CID 53011718
N-[4-[4-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]acetamide
CID 53103323
5-(4-ethoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382902
3-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 19330658
N-[[6-(4-ethoxyphenyl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
CID 82453137
5-(4-methylphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 46044094
5-(4-methoxyphenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 5152913

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol?
The IUPAC name of 2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol (CID 163612842) is 2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol?
The canonical SMILES for 2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol is CCOc1ccc(-c2nc(-c3cccc(CNCCO)c3C)no2)cc1.
What is the InChIKey of 2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol?
The InChIKey is PHOBSOZSIIKAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-3-25-17-9-7-15(8-10-17)20-22-19(23-26-20)18-6-4-5-16(14(18)2)13-21-11-12-24/h4-10,21,24H,3,11-13H2,1-2H3.
What are the key properties of 2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol?
2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol has a molecular weight of 353.42 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-(4-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]methylamino]ethanol is sourced from PubChem (CID 163612842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).