2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone

C17H19ClN3O+ — CID 9254435

IUPAC2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C17H18ClN3O/c18-16-4-2-1-3-14(16)13-17(22)21-11-9-20(10-12-21)15-5-7-19-8-6-15/h1-8H,9-13H2/p+1
InChIKeyJCKYKYCGKLGAHX-UHFFFAOYSA-O
MW316.81 g/mol
LogP2.05
Rot. Bonds3

About 2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone

2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone (PubChem CID 9254435) has the molecular formula C17H19ClN3O+ and a molecular weight of 316.81 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
PubChem CID9254435
Molecular FormulaC17H19ClN3O+
Molecular Weight316.81 g/mol
Exact Mass316.12
IUPAC Name2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1ccccc1Cl)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C17H18ClN3O/c18-16-4-2-1-3-14(16)13-17(22)21-11-9-20(10-12-21)15-5-7-19-8-6-15/h1-8H,9-13H2/p+1
InChIKeyJCKYKYCGKLGAHX-UHFFFAOYSA-O
XLogP2.05
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-chlorophenyl)acetate
CID 7837073
3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
2-(2-chlorophenyl)-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122335184
2-(2-chlorophenyl)-1-(1,4-oxazepan-4-yl)ethanone
CID 134160663
2-(2-chlorophenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825019
(2S)-2-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306660
2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9228398
1-[4-(chloromethyl)piperidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 63397989
4-[2-(2-chlorophenyl)acetyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 47079935
3-(2-chlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 78775420
2-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506507

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone (CID 9254435) is 2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone is O=C(Cc1ccccc1Cl)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The InChIKey is JCKYKYCGKLGAHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3O/c18-16-4-2-1-3-14(16)13-17(22)21-11-9-20(10-12-21)15-5-7-19-8-6-15/h1-8H,9-13H2/p+1.
What are the key properties of 2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone has a molecular weight of 316.81 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9254435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).