(1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid

C20H28N2O5 — CID 2931873

IUPAC(1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCCN(Cc2ccccc2)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O.C2H2O4/c21-18(20-12-5-2-6-13-20)17-10-7-11-19(15-17)14-16-8-3-1-4-9-16;3-1(4)2(5)6/h1,3-4,8-9,17H,2,5-7,10-15H2;(H,3,4)(H,5,6)
InChIKeyWHXKTJSEENURQH-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.07
Rot. Bonds3

About (1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid

(1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid (PubChem CID 2931873) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name(1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid
PubChem CID2931873
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCCN(Cc2ccccc2)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O.C2H2O4/c21-18(20-12-5-2-6-13-20)17-10-7-11-19(15-17)14-16-8-3-1-4-9-16;3-1(4)2(5)6/h1,3-4,8-9,17H,2,5-7,10-15H2;(H,3,4)(H,5,6)
InChIKeyWHXKTJSEENURQH-UHFFFAOYSA-N
XLogP2.07
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of (1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid (CID 2931873) is (1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for (1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for (1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid is O=C(C1CCCN(Cc2ccccc2)C1)N1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of (1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is WHXKTJSEENURQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O.C2H2O4/c21-18(20-12-5-2-6-13-20)17-10-7-11-19(15-17)14-16-8-3-1-4-9-16;3-1(4)2(5)6/h1,3-4,8-9,17H,2,5-7,10-15H2;(H,3,4)(H,5,6).
What are the key properties of (1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid?
(1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 376.45 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-3-yl)-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 2931873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).