1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid

C16H23NO6 — CID 2949929

IUPAC1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid
SMILESCCN(CC)CCOc1ccccc1C(C)=O.O=C(O)C(=O)O
InChIInChI=1S/C14H21NO2.C2H2O4/c1-4-15(5-2)10-11-17-14-9-7-6-8-13(14)12(3)16;3-1(4)2(5)6/h6-9H,4-5,10-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXACLYWOSESURLI-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.77
Rot. Bonds7

About 1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid

1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid (PubChem CID 2949929) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid
PubChem CID2949929
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid
SMILESCCN(CC)CCOc1ccccc1C(C)=O.O=C(O)C(=O)O
InChIInChI=1S/C14H21NO2.C2H2O4/c1-4-15(5-2)10-11-17-14-9-7-6-8-13(14)12(3)16;3-1(4)2(5)6/h6-9H,4-5,10-11H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXACLYWOSESURLI-UHFFFAOYSA-N
XLogP1.77
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.77
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 1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid?
The IUPAC name of 1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid (CID 2949929) is 1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid.
What is the SMILES notation for 1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid?
The canonical SMILES for 1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid is CCN(CC)CCOc1ccccc1C(C)=O.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid?
The InChIKey is XACLYWOSESURLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C2H2O4/c1-4-15(5-2)10-11-17-14-9-7-6-8-13(14)12(3)16;3-1(4)2(5)6/h6-9H,4-5,10-11H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid?
1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid has a molecular weight of 325.36 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(diethylamino)ethoxy]phenyl]ethanone;oxalic acid is sourced from PubChem (CID 2949929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).