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

C19H20N2O3 — CID 87395080

IUPAC(E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-17-8-6-15(14-18(17)23)7-9-19(24)21-12-10-20(11-13-21)16-4-2-1-3-5-16/h1-9,14,22-23H,10-13H2/b9-7+
InChIKeyUDDSUIRTIFDYQV-VQHVLOKHSA-N
MW324.38 g/mol
LogP2.46
Rot. Bonds3

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

(E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 87395080) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
PubChem CID87395080
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H20N2O3/c22-17-8-6-15(14-18(17)23)7-9-19(24)21-12-10-20(11-13-21)16-4-2-1-3-5-16/h1-9,14,22-23H,10-13H2/b9-7+
InChIKeyUDDSUIRTIFDYQV-VQHVLOKHSA-N
XLogP2.46
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

AG 494
CID 5328771
Tyrphostin AG528
CID 1838043
Tyrphostin deriv. 68
CID 5328780
(E)-3-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 13559594
(E)-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide
CID 44271421
(E)-3-(3,4-dihydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 46703062
(E)-3-(3,4-dihydroxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 46861793
4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzene-1,2-diol
CID 135544867
4-[(3,4-dihydroxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
CID 766409
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 23168694
(E)-3-(3,4-dihydroxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 46703060
(E)-3-(3,4-dihydroxyphenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 46907509

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one (CID 87395080) is (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is UDDSUIRTIFDYQV-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H20N2O3/c22-17-8-6-15(14-18(17)23)7-9-19(24)21-12-10-20(11-13-21)16-4-2-1-3-5-16/h1-9,14,22-23H,10-13H2/b9-7+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 324.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 87395080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).