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

C18H19N3O3 — CID 102143547

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H19N3O3/c22-15-6-4-14(13-16(15)23)5-7-18(24)21-11-9-20(10-12-21)17-3-1-2-8-19-17/h1-8,13,22-23H,9-12H2/b7-5+
InChIKeyKWBIYHURSGPOAP-FNORWQNLSA-N
MW325.37 g/mol
LogP1.85
Rot. Bonds3

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

(E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 102143547) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID102143547
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H19N3O3/c22-15-6-4-14(13-16(15)23)5-7-18(24)21-11-9-20(10-12-21)17-3-1-2-8-19-17/h1-8,13,22-23H,9-12H2/b7-5+
InChIKeyKWBIYHURSGPOAP-FNORWQNLSA-N
XLogP1.85
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Piperazine, 1-(2-pyridyl)-4-(3,4,5-trimethoxycinnamoyl)-
CID 6445118
(E)-3-(4-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 24241463
4-(((4-(2-Pyridinyl)-1-piperazinyl)imino)methyl)phenol
CID 135548528
Benzamide, 3,4-dihydroxy-N-2-pyridinyl-
CID 586252
O-Desmethyl Pyrilamine
CID 14076877
3-(4-Propoxyphenyl)-1-[4-(2-pyridinyl)piperazino]-2-propen-1-one
CID 6152978
2-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-oxopyrido[2,3-b]pyrazin-4-yl]acetic acid
CID 137314458
(E)-3-(3,4-dimethoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 5946952
3-[(E)-(4-pyridin-2-ylpiperazin-1-yl)iminomethyl]phenol
CID 6886423
(E)-3-(3-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7974869
N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
CID 9887770
Cambridge id 5431620
CID 1378297

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 102143547) is (E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is KWBIYHURSGPOAP-FNORWQNLSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-15-6-4-14(13-16(15)23)5-7-18(24)21-11-9-20(10-12-21)17-3-1-2-8-19-17/h1-8,13,22-23H,9-12H2/b7-5+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 325.37 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 102143547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).