[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate

C23H28N2O4 — CID 55475075

IUPAC[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(CCCOc1ccccc1)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O4/c26-22(19-29-23(27)12-7-17-28-21-10-5-2-6-11-21)25-15-13-24(14-16-25)18-20-8-3-1-4-9-20/h1-6,8-11H,7,12-19H2
InChIKeyUWGXCYZMVKYAQM-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.73
Rot. Bonds9

About [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 55475075) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
PubChem CID55475075
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(CCCOc1ccccc1)OCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H28N2O4/c26-22(19-29-23(27)12-7-17-28-21-10-5-2-6-11-21)25-15-13-24(14-16-25)18-20-8-3-1-4-9-20/h1-6,8-11H,7,12-19H2
InChIKeyUWGXCYZMVKYAQM-UHFFFAOYSA-N
XLogP2.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-phenylsulfanylacetate
CID 55479261
1-(4-benzylpiperazin-1-yl)-2-(3-pentoxyphenoxy)ethanone
CID 4733260
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 39161575
4-[[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118906
4-benzyl-N-(3-phenoxypropyl)piperazine-1-carboxamide
CID 108883110
[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 42965883
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-phenoxyacetamide
CID 7779440
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 55475153
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate (CID 55475075) is [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate is O=C(CCCOc1ccccc1)OCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is UWGXCYZMVKYAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c26-22(19-29-23(27)12-7-17-28-21-10-5-2-6-11-21)25-15-13-24(14-16-25)18-20-8-3-1-4-9-20/h1-6,8-11H,7,12-19H2.
What are the key properties of [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate?
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 396.49 g/mol, XLogP of 2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 55475075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).