2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

C24H37N3O3 — CID 57153869

IUPAC2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)C(C)(C)C2(O)CCN(CCCC(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C24H37N3O3/c1-23(2,22(29)27-18-16-25(3)17-19-27)24(30)11-14-26(15-12-24)13-7-10-21(28)20-8-5-4-6-9-20/h4-6,8-9,30H,7,10-19H2,1-3H3
InChIKeyGWXXDUQUMCXUON-UHFFFAOYSA-N
MW415.58 g/mol
LogP2.28
Rot. Bonds7

About 2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one

2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 57153869) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is 2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID57153869
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(C(=O)C(C)(C)C2(O)CCN(CCCC(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C24H37N3O3/c1-23(2,22(29)27-18-16-25(3)17-19-27)24(30)11-14-26(15-12-24)13-7-10-21(28)20-8-5-4-6-9-20/h4-6,8-9,30H,7,10-19H2,1-3H3
InChIKeyGWXXDUQUMCXUON-UHFFFAOYSA-N
XLogP2.28
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
CID 81103900
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581
4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-1-phenylbutan-1-one
CID 110398502
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one
CID 110398574
ethyl 2-(4-chlorophenyl)-2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]acetate
CID 57297693
benzoic acid;1,4-dimethylpiperazine
CID 166460840
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
3-(8-azaspiro[4.5]decan-8-yl)-1-phenylpropan-1-one
CID 63160113
1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 63567923
3-(4-tert-butylpiperidin-1-yl)-1-phenylpropan-1-one
CID 62614079
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one (CID 57153869) is 2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is CN1CCN(C(=O)C(C)(C)C2(O)CCN(CCCC(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of 2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is GWXXDUQUMCXUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-23(2,22(29)27-18-16-25(3)17-19-27)24(30)11-14-26(15-12-24)13-7-10-21(28)20-8-5-4-6-9-20/h4-6,8-9,30H,7,10-19H2,1-3H3.
What are the key properties of 2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one?
2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 415.58 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-1-(4-oxo-4-phenylbutyl)piperidin-4-yl]-2-methyl-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 57153869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).