1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid

C21H22BrClN2O6 — CID 90483833

IUPAC1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(Cc2cccc(Br)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H20BrClN2O2.C2H2O4/c20-16-3-1-2-15(12-16)13-22-8-10-23(11-9-22)19(24)14-25-18-6-4-17(21)5-7-18;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyADTXUVNOCLPBCI-UHFFFAOYSA-N
MW513.77 g/mol
LogP2.98
Rot. Bonds5

About 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid

1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid (PubChem CID 90483833) has the molecular formula C21H22BrClN2O6 and a molecular weight of 513.77 g/mol. Its IUPAC name is 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
PubChem CID90483833
Molecular FormulaC21H22BrClN2O6
Molecular Weight513.77 g/mol
Exact Mass512.03
IUPAC Name1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(Cc2cccc(Br)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H20BrClN2O2.C2H2O4/c20-16-3-1-2-15(12-16)13-22-8-10-23(11-9-22)19(24)14-25-18-6-4-17(21)5-7-18;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6)
InChIKeyADTXUVNOCLPBCI-UHFFFAOYSA-N
XLogP2.98
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.77
LogP ≤ 52.98
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-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
2-(4-chlorophenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366265
1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;hydrochloride
CID 171151135
1-(4-benzylpiperazin-1-yl)-2-(3-bromophenyl)ethanone
CID 100698276
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid?
The IUPAC name of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid (CID 90483833) is 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid is O=C(COc1ccc(Cl)cc1)N1CCN(Cc2cccc(Br)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid?
The InChIKey is ADTXUVNOCLPBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O2.C2H2O4/c20-16-3-1-2-15(12-16)13-22-8-10-23(11-9-22)19(24)14-25-18-6-4-17(21)5-7-18;3-1(4)2(5)6/h1-7,12H,8-11,13-14H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid?
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid has a molecular weight of 513.77 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone;oxalic acid is sourced from PubChem (CID 90483833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).