(E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

C14H18N2O3 — CID 155523938

IUPAC(E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc(O)cc2O)CC1
InChIInChI=1S/C14H18N2O3/c1-15-6-8-16(9-7-15)14(19)5-3-11-2-4-12(17)10-13(11)18/h2-5,10,17-18H,6-9H2,1H3/b5-3+
InChIKeyYIDDETYKZUJGIK-HWKANZROSA-N
MW262.31 g/mol
LogP0.88
Rot. Bonds2

About (E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 155523938) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID155523938
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2ccc(O)cc2O)CC1
InChIInChI=1S/C14H18N2O3/c1-15-6-8-16(9-7-15)14(19)5-3-11-2-4-12(17)10-13(11)18/h2-5,10,17-18H,6-9H2,1H3/b5-3+
InChIKeyYIDDETYKZUJGIK-HWKANZROSA-N
XLogP0.88
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2,4-dihydroxyphenyl)prop-2-enamide
CID 134150471
(E)-3-(2,4-dihydroxyphenyl)-N,N-diethylprop-2-enamide
CID 155529845
Coumaperine
CID 10131321
(E)-N,N-diethyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 13923405
(E)-3-(2,4-dihydroxyphenyl)-1-piperidin-1-ylprop-2-en-1-one
CID 58220507
5-[(2,4-Dihydroxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 59595207
3-(4-Hydroxyphenyl)-1-(piperidin-1-yl)prop-2-en-1-one
CID 60642995
(2E,4E)-N,N-diethyl-5-(4-hydroxyphenyl)penta-2,4-dienamide
CID 148778461
(2E,4E)-5-(2-hydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 151906615
(E)-3-(2,4-dihydroxyphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 155564830
5-(4-Hydroxyphenyl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CID 86001004
5-(2,4-Dihydroxybenzylidene)-3-ethyl-2-thioxo-1,3-thiazolidin-4-one
CID 1823917

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one (CID 155523938) is (E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2ccc(O)cc2O)CC1.
What is the InChIKey of (E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is YIDDETYKZUJGIK-HWKANZROSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-15-6-8-16(9-7-15)14(19)5-3-11-2-4-12(17)10-13(11)18/h2-5,10,17-18H,6-9H2,1H3/b5-3+.
What are the key properties of (E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 262.31 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dihydroxyphenyl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 155523938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).