(2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one

C20H23N3O — CID 110298772

IUPAC(2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SMILESCC/C(=C\c1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H23N3O/c1-2-18(16-17-8-4-3-5-9-17)20(24)23-14-12-22(13-15-23)19-10-6-7-11-21-19/h3-11,16H,2,12-15H2,1H3/b18-16+
InChIKeyFZCGVVVTMXAJCS-FBMGVBCBSA-N
MW321.42 g/mol
LogP3.22
Rot. Bonds4

About (2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one

(2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 110298772) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is (2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID110298772
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name(2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SMILESCC/C(=C\c1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H23N3O/c1-2-18(16-17-8-4-3-5-9-17)20(24)23-14-12-22(13-15-23)19-10-6-7-11-21-19/h3-11,16H,2,12-15H2,1H3/b18-16+
InChIKeyFZCGVVVTMXAJCS-FBMGVBCBSA-N
XLogP3.22
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
(E)-3-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)pent-2-en-1-one
CID 110297208
N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]propanamide
CID 47411908
2-[methyl(3-phenylpropyl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 55703482
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257
2-(methylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120703285
2-(N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]anilino)acetic acid
CID 25220077
(4-butylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17217519
N-butyl-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108941420

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one (CID 110298772) is (2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one is CC/C(=C\c1ccccc1)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is FZCGVVVTMXAJCS-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H23N3O/c1-2-18(16-17-8-4-3-5-9-17)20(24)23-14-12-22(13-15-23)19-10-6-7-11-21-19/h3-11,16H,2,12-15H2,1H3/b18-16+.
What are the key properties of (2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
(2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 321.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 110298772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).