1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid

C21H37N3O5 — CID 175654356

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid
SMILESCC1CCCC(C)N1C(=O)CN1CCC(N2CCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H35N3O.C2H2O4/c1-16-7-6-8-17(2)22(16)19(23)15-20-13-9-18(10-14-20)21-11-4-3-5-12-21;3-1(4)2(5)6/h16-18H,3-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySQLAFXRSVNIQOL-UHFFFAOYSA-N
MW411.54 g/mol
LogP1.88
Rot. Bonds3

About 1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid

1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid (PubChem CID 175654356) has the molecular formula C21H37N3O5 and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid
PubChem CID175654356
Molecular FormulaC21H37N3O5
Molecular Weight411.54 g/mol
Exact Mass411.27
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid
SMILESCC1CCCC(C)N1C(=O)CN1CCC(N2CCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H35N3O.C2H2O4/c1-16-7-6-8-17(2)22(16)19(23)15-20-13-9-18(10-14-20)21-11-4-3-5-12-21;3-1(4)2(5)6/h16-18H,3-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySQLAFXRSVNIQOL-UHFFFAOYSA-N
XLogP1.88
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid (CID 175654356) is 1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid is CC1CCCC(C)N1C(=O)CN1CCC(N2CCCCC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid?
The InChIKey is SQLAFXRSVNIQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O.C2H2O4/c1-16-7-6-8-17(2)22(16)19(23)15-20-13-9-18(10-14-20)21-11-4-3-5-12-21;3-1(4)2(5)6/h16-18H,3-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid?
1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid has a molecular weight of 411.54 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone;oxalic acid is sourced from PubChem (CID 175654356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).