4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C17H23N3O4 — CID 111452484

IUPAC4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCC1COCC(C)N1CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C17H23N3O4/c1-12-10-23-11-13(2)19(12)8-15(21)9-20-16(18-24-17(20)22)14-6-4-3-5-7-14/h3-7,12-13,15,21H,8-11H2,1-2H3
InChIKeyVHUDKEZTQSQBTB-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.97
Rot. Bonds5

About 4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 111452484) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID111452484
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCC1COCC(C)N1CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C17H23N3O4/c1-12-10-23-11-13(2)19(12)8-15(21)9-20-16(18-24-17(20)22)14-6-4-3-5-7-14/h3-7,12-13,15,21H,8-11H2,1-2H3
InChIKeyVHUDKEZTQSQBTB-UHFFFAOYSA-N
XLogP0.97
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 111452484) is 4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is CC1COCC(C)N1CC(O)Cn1c(-c2ccccc2)noc1=O.
What is the InChIKey of 4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is VHUDKEZTQSQBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12-10-23-11-13(2)19(12)8-15(21)9-20-16(18-24-17(20)22)14-6-4-3-5-7-14/h3-7,12-13,15,21H,8-11H2,1-2H3.
What are the key properties of 4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 333.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylmorpholin-4-yl)-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 111452484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).