3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one

C20H25N3O2 — CID 110024381

IUPAC3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one
SMILESCC(O)(CC(=O)N1CCN(Cc2ccncc2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-20(25,18-5-3-2-4-6-18)15-19(24)23-13-11-22(12-14-23)16-17-7-9-21-10-8-17/h2-10,25H,11-16H2,1H3
InChIKeyUPSBFYCJJLTGJT-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.02
Rot. Bonds5

About 3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one

3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one (PubChem CID 110024381) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one
PubChem CID110024381
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one
SMILESCC(O)(CC(=O)N1CCN(Cc2ccncc2)CC1)c1ccccc1
InChIInChI=1S/C20H25N3O2/c1-20(25,18-5-3-2-4-6-18)15-19(24)23-13-11-22(12-14-23)16-17-7-9-21-10-8-17/h2-10,25H,11-16H2,1H3
InChIKeyUPSBFYCJJLTGJT-UHFFFAOYSA-N
XLogP2.02
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 39867855
2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 110709172
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 112801401
methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate
CID 110709153
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
N-(2-tert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 113108670
N-[(1R)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 31397372
3-hydroxy-3-phenyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 110024551
3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709163
N-(3,5-ditert-butylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carboxamide
CID 171093259
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-4-phenylbenzamide
CID 35857881

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one (CID 110024381) is 3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one is CC(O)(CC(=O)N1CCN(Cc2ccncc2)CC1)c1ccccc1.
What is the InChIKey of 3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one?
The InChIKey is UPSBFYCJJLTGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-20(25,18-5-3-2-4-6-18)15-19(24)23-13-11-22(12-14-23)16-17-7-9-21-10-8-17/h2-10,25H,11-16H2,1H3.
What are the key properties of 3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one?
3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one has a molecular weight of 339.44 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110024381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).