[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

C21H30N2O6 — CID 16682286

IUPAC[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCOc1ccccc1CN1CCCC(C(=O)N2CCCCC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O2.C2H2O4/c1-23-18-10-4-3-8-16(18)14-20-11-7-9-17(15-20)19(22)21-12-5-2-6-13-21;3-1(4)2(5)6/h3-4,8,10,17H,2,5-7,9,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyHXMZUCPEGWQSLE-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.08
Rot. Bonds4

About [1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 16682286) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is [1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID16682286
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESCOc1ccccc1CN1CCCC(C(=O)N2CCCCC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2O2.C2H2O4/c1-23-18-10-4-3-8-16(18)14-20-11-7-9-17(15-20)19(22)21-12-5-2-6-13-21;3-1(4)2(5)6/h3-4,8,10,17H,2,5-7,9,11-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyHXMZUCPEGWQSLE-UHFFFAOYSA-N
XLogP2.08
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (CID 16682286) is [1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is COc1ccccc1CN1CCCC(C(=O)N2CCCCC2)C1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is HXMZUCPEGWQSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C2H2O4/c1-23-18-10-4-3-8-16(18)14-20-11-7-9-17(15-20)19(22)21-12-5-2-6-13-21;3-1(4)2(5)6/h3-4,8,10,17H,2,5-7,9,11-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 406.48 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 16682286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).