4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one

C17H26N2O3 — CID 111436425

IUPAC4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1CC(O)COc1cc(C)ccc1C
InChIInChI=1S/C17H26N2O3/c1-4-15-17(21)18-7-8-19(15)10-14(20)11-22-16-9-12(2)5-6-13(16)3/h5-6,9,14-15,20H,4,7-8,10-11H2,1-3H3,(H,18,21)
InChIKeyPLHDWMFKMAPCKO-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.25
Rot. Bonds6

About 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one

4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one (PubChem CID 111436425) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one
PubChem CID111436425
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1CC(O)COc1cc(C)ccc1C
InChIInChI=1S/C17H26N2O3/c1-4-15-17(21)18-7-8-19(15)10-14(20)11-22-16-9-12(2)5-6-13(16)3/h5-6,9,14-15,20H,4,7-8,10-11H2,1-3H3,(H,18,21)
InChIKeyPLHDWMFKMAPCKO-UHFFFAOYSA-N
XLogP1.25
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-4-(2-hydroxy-3-phenoxypropyl)piperazin-2-one
CID 111436423
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
(3S)-1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]pyrrolidin-3-ol
CID 111123240
6-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-7-methylpyrazino[2,3-d]pyridazine-5,8-dione
CID 42942055
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,5-dimethylphenoxy)propan-2-ol chloride
CID 21237529
1-[4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-1-yl]propan-1-one
CID 110899794
(8aS)-2-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94183434
1-[1-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]pyrrolidin-2-one
CID 111102174
1-(2,5-dimethylphenoxy)-3-(2-ethylimidazol-1-yl)propan-2-ol
CID 109411226
propan-2-yl 2-[1-(2-hydroxy-3-phenoxypropyl)-3-oxopiperazin-2-yl]acetate
CID 54856610
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 75504368
5-butyl-3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5-methylimidazolidine-2,4-dione
CID 18086974

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one (CID 111436425) is 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1CC(O)COc1cc(C)ccc1C.
What is the InChIKey of 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one?
The InChIKey is PLHDWMFKMAPCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-15-17(21)18-7-8-19(15)10-14(20)11-22-16-9-12(2)5-6-13(16)3/h5-6,9,14-15,20H,4,7-8,10-11H2,1-3H3,(H,18,21).
What are the key properties of 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one?
4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one has a molecular weight of 306.41 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 111436425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).