4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

C19H29N3O3 — CID 86903858

IUPAC4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCCC(CC)CN(CC)CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C19H29N3O3/c1-4-15(5-2)12-21(6-3)13-17(23)14-22-18(20-25-19(22)24)16-10-8-7-9-11-16/h7-11,15,17,23H,4-6,12-14H2,1-3H3
InChIKeyKKSFOJLNUYAZFE-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.62
Rot. Bonds10

About 4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one

4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (PubChem CID 86903858) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
PubChem CID86903858
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one
SMILESCCC(CC)CN(CC)CC(O)Cn1c(-c2ccccc2)noc1=O
InChIInChI=1S/C19H29N3O3/c1-4-15(5-2)12-21(6-3)13-17(23)14-22-18(20-25-19(22)24)16-10-8-7-9-11-16/h7-11,15,17,23H,4-6,12-14H2,1-3H3
InChIKeyKKSFOJLNUYAZFE-UHFFFAOYSA-N
XLogP2.62
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one (CID 86903858) is 4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is CCC(CC)CN(CC)CC(O)Cn1c(-c2ccccc2)noc1=O.
What is the InChIKey of 4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
The InChIKey is KKSFOJLNUYAZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-4-15(5-2)12-21(6-3)13-17(23)14-22-18(20-25-19(22)24)16-10-8-7-9-11-16/h7-11,15,17,23H,4-6,12-14H2,1-3H3.
What are the key properties of 4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one?
4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one has a molecular weight of 347.46 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethyl(2-ethylbutyl)amino]-2-hydroxypropyl]-3-phenyl-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 86903858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).