4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one

C17H23N3O3 — CID 85330860

IUPAC4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)NCC(O)Cn1c(C=Cc2ccccc2)noc1=O
InChIInChI=1S/C17H23N3O3/c1-17(2,3)18-11-14(21)12-20-15(19-23-16(20)22)10-9-13-7-5-4-6-8-13/h4-10,14,18,21H,11-12H2,1-3H3
InChIKeySHQLDPXSHRDMBY-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.76
Rot. Bonds6

About 4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one

4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one (PubChem CID 85330860) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one
PubChem CID85330860
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one
SMILESCC(C)(C)NCC(O)Cn1c(C=Cc2ccccc2)noc1=O
InChIInChI=1S/C17H23N3O3/c1-17(2,3)18-11-14(21)12-20-15(19-23-16(20)22)10-9-13-7-5-4-6-8-13/h4-10,14,18,21H,11-12H2,1-3H3
InChIKeySHQLDPXSHRDMBY-UHFFFAOYSA-N
XLogP1.76
TPSA80.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one (CID 85330860) is 4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one is CC(C)(C)NCC(O)Cn1c(C=Cc2ccccc2)noc1=O.
What is the InChIKey of 4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one?
The InChIKey is SHQLDPXSHRDMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)18-11-14(21)12-20-15(19-23-16(20)22)10-9-13-7-5-4-6-8-13/h4-10,14,18,21H,11-12H2,1-3H3.
What are the key properties of 4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one?
4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one has a molecular weight of 317.39 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylamino)-2-hydroxypropyl]-3-(2-phenylethenyl)-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 85330860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).