4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one

C17H21N3O4 — CID 1836481

IUPAC4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one
SMILESCOC1=CC=CC=C1C2=NOC(=N2)CCCC(=O)N3CCOCC3
InChIInChI=1S/C17H21N3O4/c1-22-14-6-3-2-5-13(14)17-18-15(24-19-17)7-4-8-16(21)20-9-11-23-12-10-20/h2-3,5-6H,4,7-12H2,1H3
InChIKeyHNBLLAFVIILSEB-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.50
Rot. Bonds6

About 4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one

4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one (PubChem CID 1836481) has the molecular formula C17H21N3O4 and a molecular weight of 331.40 g/mol. Its IUPAC name is 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

Compound Name4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one
PubChem CID1836481
Molecular FormulaC17H21N3O4
Molecular Weight331.40 g/mol
Exact Mass331.15
IUPAC Name4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one
SMILESCOC1=CC=CC=C1C2=NOC(=N2)CCCC(=O)N3CCOCC3
InChIInChI=1S/C17H21N3O4/c1-22-14-6-3-2-5-13(14)17-18-15(24-19-17)7-4-8-16(21)20-9-11-23-12-10-20/h2-3,5-6H,4,7-12H2,1H3
InChIKeyHNBLLAFVIILSEB-UHFFFAOYSA-N
XLogP1.50
TPSA77.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity403

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one?
The IUPAC name of 4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one (CID 1836481) is 4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-morpholin-4-ylbutan-1-one.
What is the SMILES notation for 4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one?
The canonical SMILES for 4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one is COC1=CC=CC=C1C2=NOC(=N2)CCCC(=O)N3CCOCC3.
What is the InChIKey of 4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one?
The InChIKey is HNBLLAFVIILSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-22-14-6-3-2-5-13(14)17-18-15(24-19-17)7-4-8-16(21)20-9-11-23-12-10-20/h2-3,5-6H,4,7-12H2,1H3.
What are the key properties of 4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one?
4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one has a molecular weight of 331.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-Methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(morpholin-4-yl)butan-1-one is sourced from PubChem (CID 1836481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).