(E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one

C17H18N2O3 — CID 131635683

IUPAC(E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1ccc(O)c(CNCCO)c1
InChIInChI=1S/C17H18N2O3/c20-10-9-18-12-14-11-13(4-6-17(14)22)16(21)7-5-15-3-1-2-8-19-15/h1-8,11,18,20,22H,9-10,12H2/b7-5+
InChIKeyNAKUEVSZDJJJKC-FNORWQNLSA-N
MW298.34 g/mol
LogP1.77
Rot. Bonds7

About (E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one

(E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 131635683) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one
PubChem CID131635683
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1ccc(O)c(CNCCO)c1
InChIInChI=1S/C17H18N2O3/c20-10-9-18-12-14-11-13(4-6-17(14)22)16(21)7-5-15-3-1-2-8-19-15/h1-8,11,18,20,22H,9-10,12H2/b7-5+
InChIKeyNAKUEVSZDJJJKC-FNORWQNLSA-N
XLogP1.77
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one (CID 131635683) is (E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one is O=C(/C=C/c1ccccn1)c1ccc(O)c(CNCCO)c1.
What is the InChIKey of (E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is NAKUEVSZDJJJKC-FNORWQNLSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-10-9-18-12-14-11-13(4-6-17(14)22)16(21)7-5-15-3-1-2-8-19-15/h1-8,11,18,20,22H,9-10,12H2/b7-5+.
What are the key properties of (E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one?
(E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-hydroxy-3-[(2-hydroxyethylamino)methyl]phenyl]-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 131635683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).