2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid

C22H25ClN2O6 — CID 17366265

IUPAC2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
SMILESCc1ccccc1CN1CCN(C(=O)COc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H23ClN2O2.C2H2O4/c1-16-4-2-3-5-17(16)14-22-10-12-23(13-11-22)20(24)15-25-19-8-6-18(21)7-9-19;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyBEFVFLCPJALYAL-UHFFFAOYSA-N
MW448.90 g/mol
LogP2.53
Rot. Bonds5

About 2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid

2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid (PubChem CID 17366265) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
PubChem CID17366265
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC Name2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
SMILESCc1ccccc1CN1CCN(C(=O)COc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H23ClN2O2.C2H2O4/c1-16-4-2-3-5-17(16)14-22-10-12-23(13-11-22)20(24)15-25-19-8-6-18(21)7-9-19;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyBEFVFLCPJALYAL-UHFFFAOYSA-N
XLogP2.53
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 52.53
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

2-(4-chlorophenoxy)-1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 19293287
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 171151135
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
2-(4-chlorophenoxy)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110412047
1-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 46998642
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
CID 90483833
7-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 27840479
2-(4-chlorophenoxy)-1-[4-[(5-methyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 71989109
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid (CID 17366265) is 2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid is Cc1ccccc1CN1CCN(C(=O)COc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid?
The InChIKey is BEFVFLCPJALYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2.C2H2O4/c1-16-4-2-3-5-17(16)14-22-10-12-23(13-11-22)20(24)15-25-19-8-6-18(21)7-9-19;3-1(4)2(5)6/h2-9H,10-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid?
2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid has a molecular weight of 448.90 g/mol, XLogP of 2.53, 5 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-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 17366265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).