1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid

C23H26N2O8 — CID 2881748

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
SMILESCc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H24N2O4.C2H2O4/c1-16-2-5-18(6-3-16)25-14-21(24)23-10-8-22(9-11-23)13-17-4-7-19-20(12-17)27-15-26-19;3-1(4)2(5)6/h2-7,12H,8-11,13-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyRUPVYFGQKRIGLO-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.60
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid (PubChem CID 2881748) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
PubChem CID2881748
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
SMILESCc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H24N2O4.C2H2O4/c1-16-2-5-18(6-3-16)25-14-21(24)23-10-8-22(9-11-23)13-17-4-7-19-20(12-17)27-15-26-19;3-1(4)2(5)6/h2-7,12H,8-11,13-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyRUPVYFGQKRIGLO-UHFFFAOYSA-N
XLogP1.60
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid (CID 2881748) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid is Cc1ccc(OCC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The InChIKey is RUPVYFGQKRIGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.C2H2O4/c1-16-2-5-18(6-3-16)25-14-21(24)23-10-8-22(9-11-23)13-17-4-7-19-20(12-17)27-15-26-19;3-1(4)2(5)6/h2-7,12H,8-11,13-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid has a molecular weight of 458.47 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid is sourced from PubChem (CID 2881748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).