2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C17H19ClN4O — CID 109004774

IUPAC2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H19ClN4O/c18-14-4-3-5-15(12-14)20-13-17(23)22-10-8-21(9-11-22)16-6-1-2-7-19-16/h1-7,12,20H,8-11,13H2
InChIKeyWYHZBDDQJFLNCC-UHFFFAOYSA-N
MW330.82 g/mol
LogP2.50
Rot. Bonds4

About 2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone

2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 109004774) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
PubChem CID109004774
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CNc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H19ClN4O/c18-14-4-3-5-15(12-14)20-13-17(23)22-10-8-21(9-11-22)16-6-1-2-7-19-16/h1-7,12,20H,8-11,13H2
InChIKeyWYHZBDDQJFLNCC-UHFFFAOYSA-N
XLogP2.50
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004798
1-(aziridin-1-yl)-2-(3-chloroanilino)ethanone
CID 131042783
N-(3-chlorophenyl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
CID 44760722
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004830
N-(3-chlorophenyl)-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidine-1-carboxamide
CID 53005028
2-(1,3-benzodioxol-5-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 109004822
1-(4-acetylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 108996168
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032
[2-(3-chloroanilino)pyrimidin-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109262201
2-(3,5-dichloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004960
2-(methylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120703285

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 109004774) is 2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CNc1cccc(Cl)c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is WYHZBDDQJFLNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c18-14-4-3-5-15(12-14)20-13-17(23)22-10-8-21(9-11-22)16-6-1-2-7-19-16/h1-7,12,20H,8-11,13H2.
What are the key properties of 2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone?
2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 330.82 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 109004774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).