5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one

C20H26N2O3 — CID 121278362

IUPAC5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one
SMILESCC(CO)COCCN(C)c1ccc(/C=C/c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/C20H26N2O3/c1-16(14-23)15-25-12-11-22(2)19-8-5-17(6-9-19)3-4-18-7-10-20(24)21-13-18/h3-10,13,16,23H,11-12,14-15H2,1-2H3,(H,21,24)/b4-3+
InChIKeyQQPITGSKULAURE-ONEGZZNKSA-N
MW342.44 g/mol
LogP2.63
Rot. Bonds9

About 5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one

5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one (PubChem CID 121278362) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one
PubChem CID121278362
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one
SMILESCC(CO)COCCN(C)c1ccc(/C=C/c2ccc(=O)[nH]c2)cc1
InChIInChI=1S/C20H26N2O3/c1-16(14-23)15-25-12-11-22(2)19-8-5-17(6-9-19)3-4-18-7-10-20(24)21-13-18/h3-10,13,16,23H,11-12,14-15H2,1-2H3,(H,21,24)/b4-3+
InChIKeyQQPITGSKULAURE-ONEGZZNKSA-N
XLogP2.63
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one?
The IUPAC name of 5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one (CID 121278362) is 5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one is CC(CO)COCCN(C)c1ccc(/C=C/c2ccc(=O)[nH]c2)cc1.
What is the InChIKey of 5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one?
The InChIKey is QQPITGSKULAURE-ONEGZZNKSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-16(14-23)15-25-12-11-22(2)19-8-5-17(6-9-19)3-4-18-7-10-20(24)21-13-18/h3-10,13,16,23H,11-12,14-15H2,1-2H3,(H,21,24)/b4-3+.
What are the key properties of 5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one?
5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one has a molecular weight of 342.44 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-[2-(3-hydroxy-2-methylpropoxy)ethyl-methylamino]phenyl]ethenyl]-1H-pyridin-2-one is sourced from PubChem (CID 121278362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).