2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one

C18H24N2O3 — CID 91841638

IUPAC2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCCN(Cc1[nH]cc(C)c(=O)c1C)CC(O)c1cccc(O)c1
InChIInChI=1S/C18H24N2O3/c1-4-20(10-16-13(3)18(23)12(2)9-19-16)11-17(22)14-6-5-7-15(21)8-14/h5-9,17,21-22H,4,10-11H2,1-3H3,(H,19,23)
InChIKeyZBYVSJOGNGEEHU-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.25
Rot. Bonds6

About 2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one

2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one (PubChem CID 91841638) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one
PubChem CID91841638
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one
SMILESCCN(Cc1[nH]cc(C)c(=O)c1C)CC(O)c1cccc(O)c1
InChIInChI=1S/C18H24N2O3/c1-4-20(10-16-13(3)18(23)12(2)9-19-16)11-17(22)14-6-5-7-15(21)8-14/h5-9,17,21-22H,4,10-11H2,1-3H3,(H,19,23)
InChIKeyZBYVSJOGNGEEHU-UHFFFAOYSA-N
XLogP2.25
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The IUPAC name of 2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one (CID 91841638) is 2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one is CCN(Cc1[nH]cc(C)c(=O)c1C)CC(O)c1cccc(O)c1.
What is the InChIKey of 2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
The InChIKey is ZBYVSJOGNGEEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-20(10-16-13(3)18(23)12(2)9-19-16)11-17(22)14-6-5-7-15(21)8-14/h5-9,17,21-22H,4,10-11H2,1-3H3,(H,19,23).
What are the key properties of 2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one?
2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one has a molecular weight of 316.40 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]amino]methyl]-3,5-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 91841638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).