2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C17H18ClN3O — CID 3509836

IUPAC2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H18ClN3O/c18-16(14-6-2-1-3-7-14)17(22)21-12-10-20(11-13-21)15-8-4-5-9-19-15/h1-9,16H,10-13H2
InChIKeyORGWGFOUYHOAAT-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.71
Rot. Bonds3

About 2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 3509836) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID3509836
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(C(Cl)c1ccccc1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H18ClN3O/c18-16(14-6-2-1-3-7-14)17(22)21-12-10-20(11-13-21)15-8-4-5-9-19-15/h1-9,16H,10-13H2
InChIKeyORGWGFOUYHOAAT-UHFFFAOYSA-N
XLogP2.71
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78738418
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786
(2S)-2-amino-3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 61148077
2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 885984
2-[(1R)-2-oxo-1-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 20862743
2-(dimethylamino)-2-pyridin-3-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110753947
(2S)-2-amino-4-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 22691110
N-[(1S)-3-oxo-1-phenyl-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzamide
CID 26009471
N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 23851243
1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
3-(4-fluorophenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 48846750

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 3509836) is 2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(C(Cl)c1ccccc1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ORGWGFOUYHOAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-16(14-6-2-1-3-7-14)17(22)21-12-10-20(11-13-21)15-8-4-5-9-19-15/h1-9,16H,10-13H2.
What are the key properties of 2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 315.80 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-phenyl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 3509836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).