3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one

C17H21NO2 — CID 164642017

IUPAC3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCCO[C@@H](C)c1ccc(-c2cc(C)c(C)[nH]c2=O)cc1
InChIInChI=1S/C17H21NO2/c1-5-20-13(4)14-6-8-15(9-7-14)16-10-11(2)12(3)18-17(16)19/h6-10,13H,5H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyAFPJXMRSOZJAEM-ZDUSSCGKSA-N
MW271.36 g/mol
LogP3.76
Rot. Bonds4

About 3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one

3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one (PubChem CID 164642017) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one
PubChem CID164642017
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one
SMILESCCO[C@@H](C)c1ccc(-c2cc(C)c(C)[nH]c2=O)cc1
InChIInChI=1S/C17H21NO2/c1-5-20-13(4)14-6-8-15(9-7-14)16-10-11(2)12(3)18-17(16)19/h6-10,13H,5H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyAFPJXMRSOZJAEM-ZDUSSCGKSA-N
XLogP3.76
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one (CID 164642017) is 3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one is CCO[C@@H](C)c1ccc(-c2cc(C)c(C)[nH]c2=O)cc1.
What is the InChIKey of 3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one?
The InChIKey is AFPJXMRSOZJAEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO2/c1-5-20-13(4)14-6-8-15(9-7-14)16-10-11(2)12(3)18-17(16)19/h6-10,13H,5H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one?
3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one has a molecular weight of 271.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-ethoxyethyl]phenyl]-5,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 164642017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).