1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

C18H28N2O2 — CID 110931592

IUPAC1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(CCCCO)CC1)c1ccccc1
InChIInChI=1S/C18H28N2O2/c1-18(2,16-8-4-3-5-9-16)17(22)20-13-11-19(12-14-20)10-6-7-15-21/h3-5,8-9,21H,6-7,10-15H2,1-2H3
InChIKeyMOHCKYRHMCZQLN-UHFFFAOYSA-N
MW304.43 g/mol
LogP1.88
Rot. Bonds6

About 1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one

1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (PubChem CID 110931592) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
PubChem CID110931592
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
SMILESCC(C)(C(=O)N1CCN(CCCCO)CC1)c1ccccc1
InChIInChI=1S/C18H28N2O2/c1-18(2,16-8-4-3-5-9-16)17(22)20-13-11-19(12-14-20)10-6-7-15-21/h3-5,8-9,21H,6-7,10-15H2,1-2H3
InChIKeyMOHCKYRHMCZQLN-UHFFFAOYSA-N
XLogP1.88
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 56805511
2-methyl-1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 55496523
2-methyl-1-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 136579803
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
[4-(4-hydroxybutyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 111750501
2-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 112766333
2-methyl-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 51308016
2-methyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 110346414
1-(3-aminoazetidin-1-yl)-2-methyl-2-phenylpropan-1-one
CID 63753817
2-methyl-1-[4-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 37170612
2-methyl-2-phenyl-1-[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 75402758
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 110346395

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The IUPAC name of 1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one (CID 110931592) is 1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The canonical SMILES for 1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is CC(C)(C(=O)N1CCN(CCCCO)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
The InChIKey is MOHCKYRHMCZQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-18(2,16-8-4-3-5-9-16)17(22)20-13-11-19(12-14-20)10-6-7-15-21/h3-5,8-9,21H,6-7,10-15H2,1-2H3.
What are the key properties of 1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one?
1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one has a molecular weight of 304.43 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxybutyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 110931592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).