4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one

C17H22N2O — CID 94395255

IUPAC4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one
SMILESCc1ccc(C)c([C@H](C)NCc2ccn(C)c(=O)c2)c1
InChIInChI=1S/C17H22N2O/c1-12-5-6-13(2)16(9-12)14(3)18-11-15-7-8-19(4)17(20)10-15/h5-10,14,18H,11H2,1-4H3/t14-/m0/s1
InChIKeyDUSBYQASVJHULM-AWEZNQCLSA-N
MW270.38 g/mol
LogP2.85
Rot. Bonds4

About 4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one

4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one (PubChem CID 94395255) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one
PubChem CID94395255
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one
SMILESCc1ccc(C)c([C@H](C)NCc2ccn(C)c(=O)c2)c1
InChIInChI=1S/C17H22N2O/c1-12-5-6-13(2)16(9-12)14(3)18-11-15-7-8-19(4)17(20)10-15/h5-10,14,18H,11H2,1-4H3/t14-/m0/s1
InChIKeyDUSBYQASVJHULM-AWEZNQCLSA-N
XLogP2.85
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one (CID 94395255) is 4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one is Cc1ccc(C)c([C@H](C)NCc2ccn(C)c(=O)c2)c1.
What is the InChIKey of 4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one?
The InChIKey is DUSBYQASVJHULM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O/c1-12-5-6-13(2)16(9-12)14(3)18-11-15-7-8-19(4)17(20)10-15/h5-10,14,18H,11H2,1-4H3/t14-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one?
4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one has a molecular weight of 270.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(2,5-dimethylphenyl)ethyl]amino]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 94395255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).