4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid

C23H29NO6 — CID 23724293

IUPAC4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCC(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO2.C2H2O4/c1-23-20-8-9-21(24-2)19(15-20)16-22-12-10-18(11-13-22)14-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-9,15,18H,10-14,16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYACVIZPFYLHRPI-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.31
Rot. Bonds6

About 4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid

4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid (PubChem CID 23724293) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid
PubChem CID23724293
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCC(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO2.C2H2O4/c1-23-20-8-9-21(24-2)19(15-20)16-22-12-10-18(11-13-22)14-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-9,15,18H,10-14,16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyYACVIZPFYLHRPI-UHFFFAOYSA-N
XLogP3.31
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.31
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 4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid?
The IUPAC name of 4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid (CID 23724293) is 4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid.
What is the SMILES notation for 4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid?
The canonical SMILES for 4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid is COc1ccc(OC)c(CN2CCC(Cc3ccccc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid?
The InChIKey is YACVIZPFYLHRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2.C2H2O4/c1-23-20-8-9-21(24-2)19(15-20)16-22-12-10-18(11-13-22)14-17-6-4-3-5-7-17;3-1(4)2(5)6/h3-9,15,18H,10-14,16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid?
4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid has a molecular weight of 415.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(2,5-dimethoxyphenyl)methyl]piperidine;oxalic acid is sourced from PubChem (CID 23724293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).