2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid

C22H38N4O6 — CID 171700176

IUPAC2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid
SMILESCC1CCCN(CC(=O)N2CCN(C(=O)CN3CCCC(C)C3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H36N4O2.C2H2O4/c1-17-5-3-7-21(13-17)15-19(25)23-9-11-24(12-10-23)20(26)16-22-8-4-6-18(2)14-22;3-1(4)2(5)6/h17-18H,3-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUZARTPYLTPPIAS-UHFFFAOYSA-N
MW454.57 g/mol
LogP0.28
Rot. Bonds4

About 2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid

2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid (PubChem CID 171700176) has the molecular formula C22H38N4O6 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid
PubChem CID171700176
Molecular FormulaC22H38N4O6
Molecular Weight454.57 g/mol
Exact Mass454.28
IUPAC Name2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid
SMILESCC1CCCN(CC(=O)N2CCN(C(=O)CN3CCCC(C)C3)CC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H36N4O2.C2H2O4/c1-17-5-3-7-21(13-17)15-19(25)23-9-11-24(12-10-23)20(26)16-22-8-4-6-18(2)14-22;3-1(4)2(5)6/h17-18H,3-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUZARTPYLTPPIAS-UHFFFAOYSA-N
XLogP0.28
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid (CID 171700176) is 2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid is CC1CCCN(CC(=O)N2CCN(C(=O)CN3CCCC(C)C3)CC2)C1.O=C(O)C(=O)O.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid?
The InChIKey is UZARTPYLTPPIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.C2H2O4/c1-17-5-3-7-21(13-17)15-19(25)23-9-11-24(12-10-23)20(26)16-22-8-4-6-18(2)14-22;3-1(4)2(5)6/h17-18H,3-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid?
2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid has a molecular weight of 454.57 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-1-[4-[2-(3-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 171700176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).