2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride

C16H22ClN3O3 — CID 67585074

IUPAC2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride
SMILESCOc1ccc(C=Cc2nc(CC(C)C(N)CO)no2)cc1.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-11(14(17)10-20)9-15-18-16(22-19-15)8-5-12-3-6-13(21-2)7-4-12;/h3-8,11,14,20H,9-10,17H2,1-2H3;1H
InChIKeyUJHDYAGTASTXJX-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.17
Rot. Bonds7

About 2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride

2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride (PubChem CID 67585074) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride
PubChem CID67585074
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride
SMILESCOc1ccc(C=Cc2nc(CC(C)C(N)CO)no2)cc1.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-11(14(17)10-20)9-15-18-16(22-19-15)8-5-12-3-6-13(21-2)7-4-12;/h3-8,11,14,20H,9-10,17H2,1-2H3;1H
InChIKeyUJHDYAGTASTXJX-UHFFFAOYSA-N
XLogP2.17
TPSA94.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
The IUPAC name of 2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride (CID 67585074) is 2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride is COc1ccc(C=Cc2nc(CC(C)C(N)CO)no2)cc1.Cl.
What is the InChIKey of 2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
The InChIKey is UJHDYAGTASTXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.ClH/c1-11(14(17)10-20)9-15-18-16(22-19-15)8-5-12-3-6-13(21-2)7-4-12;/h3-8,11,14,20H,9-10,17H2,1-2H3;1H.
What are the key properties of 2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride?
2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-3-methylbutan-1-ol;hydrochloride is sourced from PubChem (CID 67585074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).