2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride

C11H16Cl3N3O — CID 167917546

IUPAC2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CCl)N1CCN(c2cccnc2)CC1
InChIInChI=1S/C11H14ClN3O.2ClH/c12-8-11(16)15-6-4-14(5-7-15)10-2-1-3-13-9-10;;/h1-3,9H,4-8H2;2*1H
InChIKeyPJZXHYZPZSAOFI-UHFFFAOYSA-N
MW312.63 g/mol
LogP1.81
Rot. Bonds2

About 2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride

2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride (PubChem CID 167917546) has the molecular formula C11H16Cl3N3O and a molecular weight of 312.63 g/mol. Its IUPAC name is 2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
PubChem CID167917546
Molecular FormulaC11H16Cl3N3O
Molecular Weight312.63 g/mol
Exact Mass311.04
IUPAC Name2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
SMILESCl.Cl.O=C(CCl)N1CCN(c2cccnc2)CC1
InChIInChI=1S/C11H14ClN3O.2ClH/c12-8-11(16)15-6-4-14(5-7-15)10-2-1-3-13-9-10;;/h1-3,9H,4-8H2;2*1H
InChIKeyPJZXHYZPZSAOFI-UHFFFAOYSA-N
XLogP1.81
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.63
LogP ≤ 51.81
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

1-(4-phenylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110853162
2-chloro-1-[4-(3-fluorophenyl)piperazin-1-yl]ethanone
CID 43822500
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
5-[3-oxo-3-(4-pyridin-3-ylpiperazin-1-yl)propyl]imidazolidine-2,4-dione
CID 70736756
(2S)-2-[4-(2-chloroacetyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile
CID 129362821
1H-pyrazol-4-yl-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 77082727
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-(pyridin-3-ylmethyl)butanamide
CID 71704556
(4-pyridin-3-ylpiperazin-1-yl)phosphane
CID 21025744
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
(4-chloro-1,5-dimethylpyrazol-3-yl)-(4-pyridin-3-ylpiperazin-1-yl)methanone
CID 72938609
(3R)-3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-(4-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 97113863

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
The IUPAC name of 2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride (CID 167917546) is 2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride.
What is the SMILES notation for 2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
The canonical SMILES for 2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride is Cl.Cl.O=C(CCl)N1CCN(c2cccnc2)CC1.
What is the InChIKey of 2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
The InChIKey is PJZXHYZPZSAOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O.2ClH/c12-8-11(16)15-6-4-14(5-7-15)10-2-1-3-13-9-10;;/h1-3,9H,4-8H2;2*1H.
What are the key properties of 2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride?
2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride has a molecular weight of 312.63 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride is sourced from PubChem (CID 167917546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).