1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one

C17H26ClN3O2 — CID 126804842

IUPAC1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CC(O)CC(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C17H26ClN3O2/c1-17(2,3)12-13(22)11-15(23)20-7-9-21(10-8-20)16-14(18)5-4-6-19-16/h4-6,13,22H,7-12H2,1-3H3
InChIKeyJJEPYIOKPVIAMG-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.57
Rot. Bonds4

About 1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one

1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one (PubChem CID 126804842) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one
PubChem CID126804842
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Name1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one
SMILESCC(C)(C)CC(O)CC(=O)N1CCN(c2ncccc2Cl)CC1
InChIInChI=1S/C17H26ClN3O2/c1-17(2,3)12-13(22)11-15(23)20-7-9-21(10-8-20)16-14(18)5-4-6-19-16/h4-6,13,22H,7-12H2,1-3H3
InChIKeyJJEPYIOKPVIAMG-UHFFFAOYSA-N
XLogP2.57
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 120872757
(3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122051
1-[4-(3-amino-2-pyridinyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43462094
(2S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylbutan-1-one
CID 167772896
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 124755816
N-[2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 75393207
(2S,3S)-2-amino-1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 84597263
2-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 8891065
N-benzhydryl-4-(3-chloro-2-pyridinyl)piperazine-1-carboxamide
CID 21037675
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 87006631
1-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 84586134
cis-(1R,3S)-3-[4-(3-chloro-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065880

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one?
The IUPAC name of 1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one (CID 126804842) is 1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one.
What is the SMILES notation for 1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one?
The canonical SMILES for 1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one is CC(C)(C)CC(O)CC(=O)N1CCN(c2ncccc2Cl)CC1.
What is the InChIKey of 1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one?
The InChIKey is JJEPYIOKPVIAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-17(2,3)12-13(22)11-15(23)20-7-9-21(10-8-20)16-14(18)5-4-6-19-16/h4-6,13,22H,7-12H2,1-3H3.
What are the key properties of 1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one?
1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one has a molecular weight of 339.87 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-3-hydroxy-5,5-dimethylhexan-1-one is sourced from PubChem (CID 126804842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).