3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one

C18H23N3O3 — CID 136563378

IUPAC3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one
SMILESCCOc1ccc(-c2nc(CNC3C(=O)NCC3(C)C)co2)cc1
InChIInChI=1S/C18H23N3O3/c1-4-23-14-7-5-12(6-8-14)17-21-13(10-24-17)9-19-15-16(22)20-11-18(15,2)3/h5-8,10,15,19H,4,9,11H2,1-3H3,(H,20,22)
InChIKeyHIQVGVJWOYHVOI-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.35
Rot. Bonds6

About 3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one

3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one (PubChem CID 136563378) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one
PubChem CID136563378
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one
SMILESCCOc1ccc(-c2nc(CNC3C(=O)NCC3(C)C)co2)cc1
InChIInChI=1S/C18H23N3O3/c1-4-23-14-7-5-12(6-8-14)17-21-13(10-24-17)9-19-15-16(22)20-11-18(15,2)3/h5-8,10,15,19H,4,9,11H2,1-3H3,(H,20,22)
InChIKeyHIQVGVJWOYHVOI-UHFFFAOYSA-N
XLogP2.35
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one?
The IUPAC name of 3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one (CID 136563378) is 3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one.
What is the SMILES notation for 3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one?
The canonical SMILES for 3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one is CCOc1ccc(-c2nc(CNC3C(=O)NCC3(C)C)co2)cc1.
What is the InChIKey of 3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one?
The InChIKey is HIQVGVJWOYHVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-23-14-7-5-12(6-8-14)17-21-13(10-24-17)9-19-15-16(22)20-11-18(15,2)3/h5-8,10,15,19H,4,9,11H2,1-3H3,(H,20,22).
What are the key properties of 3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one?
3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one has a molecular weight of 329.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethoxyphenyl)-1,3-oxazol-4-yl]methylamino]-4,4-dimethylpyrrolidin-2-one is sourced from PubChem (CID 136563378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).