1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid

C23H28N2O7 — CID 163329557

IUPAC1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
SMILESCCOc1ccc(CN2CCN(C(=O)COc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O3.C2H2O4/c1-2-25-20-10-8-18(9-11-20)16-22-12-14-23(15-13-22)21(24)17-26-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyNHVHOQDJDYGKPS-UHFFFAOYSA-N
MW444.48 g/mol
LogP1.96
Rot. Bonds7

About 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid

1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid (PubChem CID 163329557) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
PubChem CID163329557
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
SMILESCCOc1ccc(CN2CCN(C(=O)COc3ccccc3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O3.C2H2O4/c1-2-25-20-10-8-18(9-11-20)16-22-12-14-23(15-13-22)21(24)17-26-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyNHVHOQDJDYGKPS-UHFFFAOYSA-N
XLogP1.96
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
1-[(4-ethoxyphenyl)methyl]-4-[(4-ethylphenyl)methyl]piperazine;oxalic acid
CID 2902011
2-phenoxy-1-[4-[2-(4-propylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108535883
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 2878210
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536249
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The IUPAC name of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid (CID 163329557) is 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The canonical SMILES for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid is CCOc1ccc(CN2CCN(C(=O)COc3ccccc3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The InChIKey is NHVHOQDJDYGKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C2H2O4/c1-2-25-20-10-8-18(9-11-20)16-22-12-14-23(15-13-22)21(24)17-26-19-6-4-3-5-7-19;3-1(4)2(5)6/h3-11H,2,12-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid has a molecular weight of 444.48 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid is sourced from PubChem (CID 163329557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).