2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid

C19H25ClN2O6 — CID 17369419

IUPAC2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C2CCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H23ClN2O2.C2H2O4/c18-14-5-7-16(8-6-14)22-13-17(21)20-11-9-19(10-12-20)15-3-1-2-4-15;3-1(4)2(5)6/h5-8,15H,1-4,9-13H2;(H,3,4)(H,5,6)
InChIKeyAFTMKLUXPOEYMJ-UHFFFAOYSA-N
MW412.87 g/mol
LogP1.96
Rot. Bonds4

About 2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid

2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid (PubChem CID 17369419) has the molecular formula C19H25ClN2O6 and a molecular weight of 412.87 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid
PubChem CID17369419
Molecular FormulaC19H25ClN2O6
Molecular Weight412.87 g/mol
Exact Mass412.14
IUPAC Name2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C2CCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H23ClN2O2.C2H2O4/c18-14-5-7-16(8-6-14)22-13-17(21)20-11-9-19(10-12-20)15-3-1-2-4-15;3-1(4)2(5)6/h5-8,15H,1-4,9-13H2;(H,3,4)(H,5,6)
InChIKeyAFTMKLUXPOEYMJ-UHFFFAOYSA-N
XLogP1.96
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 51.96
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 2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid?
The IUPAC name of 2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid (CID 17369419) is 2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid is O=C(COc1ccc(Cl)cc1)N1CCN(C2CCCC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid?
The InChIKey is AFTMKLUXPOEYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O2.C2H2O4/c18-14-5-7-16(8-6-14)22-13-17(21)20-11-9-19(10-12-20)15-3-1-2-4-15;3-1(4)2(5)6/h5-8,15H,1-4,9-13H2;(H,3,4)(H,5,6).
What are the key properties of 2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid?
2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid has a molecular weight of 412.87 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(4-cyclopentylpiperazin-1-yl)ethanone;oxalic acid is sourced from PubChem (CID 17369419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).