[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid

C23H27NO6 — CID 2923292

IUPAC[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid
SMILESCC1CCN(CCOc2ccc(C(=O)c3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H25NO2.C2H2O4/c1-17-11-13-22(14-12-17)15-16-24-20-9-7-19(8-10-20)21(23)18-5-3-2-4-6-18;3-1(4)2(5)6/h2-10,17H,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyWFXFUBMGDHLHKH-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.18
Rot. Bonds6

About [4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid

[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid (PubChem CID 2923292) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is [4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid
PubChem CID2923292
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid
SMILESCC1CCN(CCOc2ccc(C(=O)c3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H25NO2.C2H2O4/c1-17-11-13-22(14-12-17)15-16-24-20-9-7-19(8-10-20)21(23)18-5-3-2-4-6-18;3-1(4)2(5)6/h2-10,17H,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyWFXFUBMGDHLHKH-UHFFFAOYSA-N
XLogP3.18
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.18
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-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid?
The IUPAC name of [4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid (CID 2923292) is [4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid.
What is the SMILES notation for [4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid?
The canonical SMILES for [4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid is CC1CCN(CCOc2ccc(C(=O)c3ccccc3)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of [4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid?
The InChIKey is WFXFUBMGDHLHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.C2H2O4/c1-17-11-13-22(14-12-17)15-16-24-20-9-7-19(8-10-20)21(23)18-5-3-2-4-6-18;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-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid?
[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid has a molecular weight of 413.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-phenylmethanone;oxalic acid is sourced from PubChem (CID 2923292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).