[6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate

C17H24N2O5 — CID 159565860

IUPAC[6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate
SMILESCOc1cc(C(C)=O)c(OC(C)=O)c(CN2CCNCC2)c1OC
InChIInChI=1S/C17H24N2O5/c1-11(20)13-9-15(22-3)17(23-4)14(16(13)24-12(2)21)10-19-7-5-18-6-8-19/h9,18H,5-8,10H2,1-4H3
InChIKeyJPKRMPJSFQOJIK-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.24
Rot. Bonds6

About [6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate

[6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate (PubChem CID 159565860) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is [6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate.

Molecular Properties

Compound Name[6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate
PubChem CID159565860
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name[6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate
SMILESCOc1cc(C(C)=O)c(OC(C)=O)c(CN2CCNCC2)c1OC
InChIInChI=1S/C17H24N2O5/c1-11(20)13-9-15(22-3)17(23-4)14(16(13)24-12(2)21)10-19-7-5-18-6-8-19/h9,18H,5-8,10H2,1-4H3
InChIKeyJPKRMPJSFQOJIK-UHFFFAOYSA-N
XLogP1.24
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate?
The IUPAC name of [6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate (CID 159565860) is [6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate.
What is the SMILES notation for [6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate?
The canonical SMILES for [6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate is COc1cc(C(C)=O)c(OC(C)=O)c(CN2CCNCC2)c1OC.
What is the InChIKey of [6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate?
The InChIKey is JPKRMPJSFQOJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-11(20)13-9-15(22-3)17(23-4)14(16(13)24-12(2)21)10-19-7-5-18-6-8-19/h9,18H,5-8,10H2,1-4H3.
What are the key properties of [6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate?
[6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate has a molecular weight of 336.39 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-acetyl-3,4-dimethoxy-2-(piperazin-1-ylmethyl)phenyl] acetate is sourced from PubChem (CID 159565860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).