(E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one

C17H18N2O2 — CID 131635674

IUPAC(E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCN(C)Cc1cc(C(=O)/C=C/c2cccnc2)ccc1O
InChIInChI=1S/C17H18N2O2/c1-19(2)12-15-10-14(6-8-17(15)21)16(20)7-5-13-4-3-9-18-11-13/h3-11,21H,12H2,1-2H3/b7-5+
InChIKeyXBLLMCDTBVAZMW-FNORWQNLSA-N
MW282.34 g/mol
LogP2.74
Rot. Bonds5

About (E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 131635674) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID131635674
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCN(C)Cc1cc(C(=O)/C=C/c2cccnc2)ccc1O
InChIInChI=1S/C17H18N2O2/c1-19(2)12-15-10-14(6-8-17(15)21)16(20)7-5-13-4-3-9-18-11-13/h3-11,21H,12H2,1-2H3/b7-5+
InChIKeyXBLLMCDTBVAZMW-FNORWQNLSA-N
XLogP2.74
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-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

Related Compounds

GR-55562
CID 128018
(E)-1-(4-hydroxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 5920835
(E)-1-(2-hydroxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 5356048
4-hydroxy-N'-[(E)-pyridin-3-ylmethylidene]benzohydrazide
CID 6862721
CA standard inhibitor, 2
CID 19564789
1-(2,4-Dihydroxyphenyl)-3-(pyridin-4-yl)propenone (6)
CID 10657726
1-(2-Hydroxyphenyl)-3-(4-pyridinyl)-1-propanone
CID 44204990
(E)-1-(5-fluoro-2-hydroxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 5819759
(E)-1-(3-hydroxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 16304855
3-(2-hydroxy-5-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 2965131
3-Hydroxy-1-(2-hydroxyphenyl)-3-(pyridin-4-yl)propan-1-one
CID 242178
1-(4-Methoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5717022

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one (CID 131635674) is (E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one is CN(C)Cc1cc(C(=O)/C=C/c2cccnc2)ccc1O.
What is the InChIKey of (E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is XBLLMCDTBVAZMW-FNORWQNLSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-19(2)12-15-10-14(6-8-17(15)21)16(20)7-5-13-4-3-9-18-11-13/h3-11,21H,12H2,1-2H3/b7-5+.
What are the key properties of (E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 282.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 131635674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).