(E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one

C24H27N3O3 — CID 58244956

IUPAC(E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
SMILESCCN1CCN(C(=O)/C=C/c2cccc(/C=C/C(=O)CO)n2)CC1c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-2-26-15-16-27(17-23(26)19-7-4-3-5-8-19)24(30)14-12-21-10-6-9-20(25-21)11-13-22(29)18-28/h3-14,23,28H,2,15-18H2,1H3/b13-11+,14-12+
InChIKeyNUZFXMXELLEMAH-PHEQNACWSA-N
MW405.50 g/mol
LogP2.57
Rot. Bonds7

About (E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one

(E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one (PubChem CID 58244956) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
PubChem CID58244956
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
SMILESCCN1CCN(C(=O)/C=C/c2cccc(/C=C/C(=O)CO)n2)CC1c1ccccc1
InChIInChI=1S/C24H27N3O3/c1-2-26-15-16-27(17-23(26)19-7-4-3-5-8-19)24(30)14-12-21-10-6-9-20(25-21)11-13-22(29)18-28/h3-14,23,28H,2,15-18H2,1H3/b13-11+,14-12+
InChIKeyNUZFXMXELLEMAH-PHEQNACWSA-N
XLogP2.57
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-N-hydroxy-3-[6-[(E)-3-(4-methyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 44553989
(E)-3-[6-[(E)-3-(4-acetyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44554156
(E)-1-hydroxy-4-[6-[(E)-3-[3-(4-methoxyphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]but-3-en-2-one
CID 58244934
(E)-4-[6-[(E)-3-[4-(2,6-dimethylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 58244896
(E)-4-[6-[(E)-3-[4-(4-bromophenyl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one
CID 58244899
(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-oxo-3-[(3S)-3-phenylpiperidin-1-yl]prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 44554331
N-hydroxy-3-[6-[3-oxo-3-(2-phenylpiperidin-1-yl)prop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067710
(E)-3-[6-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 44552937
N-hydroxy-3-[6-[3-[3-(3-methylphenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enamide;hydrochloride
CID 75067604
CID 53230801
CID 53230801
1-ethyl-4-methoxy-2-phenylpiperazine
CID 70136749

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one (CID 58244956) is (E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one is CCN1CCN(C(=O)/C=C/c2cccc(/C=C/C(=O)CO)n2)CC1c1ccccc1.
What is the InChIKey of (E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
The InChIKey is NUZFXMXELLEMAH-PHEQNACWSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-26-15-16-27(17-23(26)19-7-4-3-5-8-19)24(30)14-12-21-10-6-9-20(25-21)11-13-22(29)18-28/h3-14,23,28H,2,15-18H2,1H3/b13-11+,14-12+.
What are the key properties of (E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one?
(E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one has a molecular weight of 405.50 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6-[(E)-3-(4-ethyl-3-phenylpiperazin-1-yl)-3-oxoprop-1-enyl]-2-pyridinyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 58244956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).