(E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide

C22H24N4O3 — CID 44552937

IUPAC(E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)n1)NO
InChIInChI=1S/C22H24N4O3/c27-21(24-29)11-9-19-7-4-8-20(23-19)10-12-22(28)26-15-13-25(14-16-26)17-18-5-2-1-3-6-18/h1-12,29H,13-17H2,(H,24,27)/b11-9+,12-10+
InChIKeyZATUPWRAMADOOE-WGDLNXRISA-N
MW392.46 g/mol
LogP1.96
Rot. Bonds6

About (E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide

(E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 44552937) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is (E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
PubChem CID44552937
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name(E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)n1)NO
InChIInChI=1S/C22H24N4O3/c27-21(24-29)11-9-19-7-4-8-20(23-19)10-12-22(28)26-15-13-25(14-16-26)17-18-5-2-1-3-6-18/h1-12,29H,13-17H2,(H,24,27)/b11-9+,12-10+
InChIKeyZATUPWRAMADOOE-WGDLNXRISA-N
XLogP1.96
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 25205223
3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 74428358
3-[6-[3-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 74428970
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
3-[6-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 75067343
3-[6-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 75067544
1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897622
(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-(3-phenylpyrrolidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 44553807
(E)-N-hydroxy-3-[6-[(E)-3-(4-methyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 44553989
3-[6-[3-(4-cyano-4-phenylpiperidin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 75067475
N-hydroxy-3-[6-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067538
(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 44554331

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (CID 44552937) is (E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cccc(/C=C/C(=O)N2CCN(Cc3ccccc3)CC2)n1)NO.
What is the InChIKey of (E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is ZATUPWRAMADOOE-WGDLNXRISA-N. The full InChI is InChI=1S/C22H24N4O3/c27-21(24-29)11-9-19-7-4-8-20(23-19)10-12-22(28)26-15-13-25(14-16-26)17-18-5-2-1-3-6-18/h1-12,29H,13-17H2,(H,24,27)/b11-9+,12-10+.
What are the key properties of (E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
(E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 392.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 44552937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).