1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one

C20H24ClN3O2 — CID 170075759

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCC(O)c2ccccn2)CC1
InChIInChI=1S/C20H24ClN3O2/c1-15-5-6-16(21)14-18(15)23-10-12-24(13-11-23)20(26)8-7-19(25)17-4-2-3-9-22-17/h2-6,9,14,19,25H,7-8,10-13H2,1H3
InChIKeyKBQPGOBEBAEJBP-UHFFFAOYSA-N
MW373.88 g/mol
LogP3.21
Rot. Bonds5

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one (PubChem CID 170075759) has the molecular formula C20H24ClN3O2 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one
PubChem CID170075759
Molecular FormulaC20H24ClN3O2
Molecular Weight373.88 g/mol
Exact Mass373.16
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CCC(O)c2ccccn2)CC1
InChIInChI=1S/C20H24ClN3O2/c1-15-5-6-16(21)14-18(15)23-10-12-24(13-11-23)20(26)8-7-19(25)17-4-2-3-9-22-17/h2-6,9,14,19,25H,7-8,10-13H2,1H3
InChIKeyKBQPGOBEBAEJBP-UHFFFAOYSA-N
XLogP3.21
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-fluorophenyl)-N-(2-hydroxy-2-pyridin-3-ylethyl)-N-propylacetamide
CID 162379822
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 5389350
1-[4-(2-Hydroxy-2-phenylethyl)piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 53625067
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-4-pyridin-2-ylbutanamide
CID 72002764
2-(3,5-dichlorophenyl)-2-hydroxy-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 75436856
Preparation of 2-(5-Chloro-2-Pyridyl)-N-[(2S)-2-Hydroxy-2-(3-Pyridyl)Ethyl]-N-Propyl-Acetamide
CID 162379654
Preparation of 2-(5-Chloro-6-Methyl-2-Pyridyl)-N-[2-Hydroxy-2-(3-Pyridyl)ethyl]-N-Propyl-Acetamide
CID 162379675
4-[(4-Chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 661723
2-(2-Chloro-6-fluorophenyl)-1-[4-hydroxy-4-(3-methylpyridin-2-yl)piperidin-1-yl]ethanone
CID 16668524
2-(2-Chloro-4-fluorophenyl)-1-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)ethanone
CID 16668612
1-[4-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 97018188
3-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-4-hydroxy-1,5-naphthyridin-2-one
CID 87380038

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one (CID 170075759) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one is Cc1ccc(Cl)cc1N1CCN(C(=O)CCC(O)c2ccccn2)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one?
The InChIKey is KBQPGOBEBAEJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2/c1-15-5-6-16(21)14-18(15)23-10-12-24(13-11-23)20(26)8-7-19(25)17-4-2-3-9-22-17/h2-6,9,14,19,25H,7-8,10-13H2,1H3.
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one has a molecular weight of 373.88 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-4-hydroxy-4-pyridin-2-ylbutan-1-one is sourced from PubChem (CID 170075759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).