1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid

C22H23ClN2O7 — CID 171154693

IUPAC1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H21ClN2O3.C2H2O4/c21-17-6-8-18(9-7-17)26-15-20(25)23-12-10-22(11-13-23)19(24)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6)
InChIKeyHHRZQMVOEVEUPY-UHFFFAOYSA-N
MW462.89 g/mol
LogP1.79
Rot. Bonds5

About 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid

1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (PubChem CID 171154693) has the molecular formula C22H23ClN2O7 and a molecular weight of 462.89 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
PubChem CID171154693
Molecular FormulaC22H23ClN2O7
Molecular Weight462.89 g/mol
Exact Mass462.12
IUPAC Name1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H21ClN2O3.C2H2O4/c21-17-6-8-18(9-7-17)26-15-20(25)23-12-10-22(11-13-23)19(24)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6)
InChIKeyHHRZQMVOEVEUPY-UHFFFAOYSA-N
XLogP1.79
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547153
2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366265
2-(4-chlorophenoxy)-N-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 108554314
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110802789
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
CID 90483833
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-(4-chlorophenoxy)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412047
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid (CID 171154693) is 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid.
What is the SMILES notation for 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The canonical SMILES for 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
The InChIKey is HHRZQMVOEVEUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3.C2H2O4/c21-17-6-8-18(9-7-17)26-15-20(25)23-12-10-22(11-13-23)19(24)14-16-4-2-1-3-5-16;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid?
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid has a molecular weight of 462.89 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid is sourced from PubChem (CID 171154693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).