4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid

C22H27NO5 — CID 2922873

IUPAC4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid
SMILESCC1CCN(CCOc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO.C2H2O4/c1-17-11-13-21(14-12-17)15-16-22-20-10-6-5-9-19(20)18-7-3-2-4-8-18;3-1(4)2(5)6/h2-10,17H,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyGMFLVQKKBVBZNS-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.62
Rot. Bonds5

About 4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid

4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid (PubChem CID 2922873) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid
PubChem CID2922873
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid
SMILESCC1CCN(CCOc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO.C2H2O4/c1-17-11-13-21(14-12-17)15-16-22-20-10-6-5-9-19(20)18-7-3-2-4-8-18;3-1(4)2(5)6/h2-10,17H,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyGMFLVQKKBVBZNS-UHFFFAOYSA-N
XLogP3.62
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.62
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 4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid?
The IUPAC name of 4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid (CID 2922873) is 4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid.
What is the SMILES notation for 4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid?
The canonical SMILES for 4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid is CC1CCN(CCOc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid?
The InChIKey is GMFLVQKKBVBZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO.C2H2O4/c1-17-11-13-21(14-12-17)15-16-22-20-10-6-5-9-19(20)18-7-3-2-4-8-18;3-1(4)2(5)6/h2-10,17H,11-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid?
4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid has a molecular weight of 385.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(2-phenylphenoxy)ethyl]piperidine;oxalic acid is sourced from PubChem (CID 2922873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).