(E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one

C23H24N2O3 — CID 123514073

IUPAC(E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one
SMILESO=C=CCc1cccc(/C=C/C(=O)c2cccc(CN3CCN(O)CC3)c2)c1
InChIInChI=1S/C23H24N2O3/c26-15-3-7-19-4-1-5-20(16-19)9-10-23(27)22-8-2-6-21(17-22)18-24-11-13-25(28)14-12-24/h1-6,8-10,16-17,28H,7,11-14,18H2/b10-9+
InChIKeyQBPFRJOADDWDBD-MDZDMXLPSA-N
MW376.46 g/mol
LogP3.02
Rot. Bonds7

About (E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one

(E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one (PubChem CID 123514073) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is (E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one
PubChem CID123514073
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name(E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one
SMILESO=C=CCc1cccc(/C=C/C(=O)c2cccc(CN3CCN(O)CC3)c2)c1
InChIInChI=1S/C23H24N2O3/c26-15-3-7-19-4-1-5-20(16-19)9-10-23(27)22-8-2-6-21(17-22)18-24-11-13-25(28)14-12-24/h1-6,8-10,16-17,28H,7,11-14,18H2/b10-9+
InChIKeyQBPFRJOADDWDBD-MDZDMXLPSA-N
XLogP3.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 25207493
(E)-N-hydroxy-3-[4-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 24756560
(E)-1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 46871936
3-[6-[3-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 74428970
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
3-[[3-[(E)-3-phenylprop-2-enoyl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 21180826
(E)-3-[3-[(E)-3-[2-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enal
CID 173066289
3-[3-[(4-ethylpiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76909541
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
(E)-3-[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 103537617
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one (CID 123514073) is (E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one is O=C=CCc1cccc(/C=C/C(=O)c2cccc(CN3CCN(O)CC3)c2)c1.
What is the InChIKey of (E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one?
The InChIKey is QBPFRJOADDWDBD-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H24N2O3/c26-15-3-7-19-4-1-5-20(16-19)9-10-23(27)22-8-2-6-21(17-22)18-24-11-13-25(28)14-12-24/h1-6,8-10,16-17,28H,7,11-14,18H2/b10-9+.
What are the key properties of (E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one?
(E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one has a molecular weight of 376.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[(4-hydroxypiperazin-1-yl)methyl]phenyl]-3-[3-(3-oxoprop-2-enyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 123514073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).