3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one

C20H28N2O5 — CID 70531407

IUPAC3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1cc(C)cc(OCCNCC(O)COc2c(C)[nH]c(C)c(O)c2=O)c1
InChIInChI=1S/C20H28N2O5/c1-12-7-13(2)9-17(8-12)26-6-5-21-10-16(23)11-27-20-15(4)22-14(3)18(24)19(20)25/h7-9,16,21,23-24H,5-6,10-11H2,1-4H3,(H,22,25)
InChIKeyQXIYPMOFQRGFNH-UHFFFAOYSA-N
MW376.45 g/mol
LogP1.72
Rot. Bonds9

About 3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one

3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 70531407) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one
PubChem CID70531407
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1cc(C)cc(OCCNCC(O)COc2c(C)[nH]c(C)c(O)c2=O)c1
InChIInChI=1S/C20H28N2O5/c1-12-7-13(2)9-17(8-12)26-6-5-21-10-16(23)11-27-20-15(4)22-14(3)18(24)19(20)25/h7-9,16,21,23-24H,5-6,10-11H2,1-4H3,(H,22,25)
InChIKeyQXIYPMOFQRGFNH-UHFFFAOYSA-N
XLogP1.72
TPSA103.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60633357
1-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol
CID 114266956
methyl 2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]acetate
CID 60904477
1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 57317823
4-[2-[[2-hydroxy-3-(5-methyl-2-methylsulfonylphenoxy)propyl]amino]ethoxy]phenol
CID 70614360
1-[2-(3,4-dimethylphenoxy)ethylamino]-3-(3-methyl-4-methylsulfonylphenoxy)propan-2-ol
CID 22766044
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909915
4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 159320270
1-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylbutan-2-ol
CID 65106826
1-(3,5-dimethylphenoxy)-3-[(2-methoxy-2-methylpropyl)amino]propan-2-ol
CID 104760352
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
2-[[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropan-1-ol
CID 44785140

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one (CID 70531407) is 3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one is Cc1cc(C)cc(OCCNCC(O)COc2c(C)[nH]c(C)c(O)c2=O)c1.
What is the InChIKey of 3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is QXIYPMOFQRGFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-12-7-13(2)9-17(8-12)26-6-5-21-10-16(23)11-27-20-15(4)22-14(3)18(24)19(20)25/h7-9,16,21,23-24H,5-6,10-11H2,1-4H3,(H,22,25).
What are the key properties of 3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one?
3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 376.45 g/mol, XLogP of 1.72, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,5-dimethylphenoxy)ethylamino]-2-hydroxypropoxy]-5-hydroxy-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 70531407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).