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

C23H28N2O7 — CID 3241688

IUPAC1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
SMILESCOc1ccccc1CN1CCN(C(=O)COc2cccc(C)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O3.C2H2O4/c1-17-6-5-8-19(14-17)26-16-21(24)23-12-10-22(11-13-23)15-18-7-3-4-9-20(18)25-2;3-1(4)2(5)6/h3-9,14H,10-13,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyTYAJZWFLTFWQPX-UHFFFAOYSA-N
MW444.48 g/mol
LogP1.88
Rot. Bonds6

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

1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid (PubChem CID 3241688) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
PubChem CID3241688
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
SMILESCOc1ccccc1CN1CCN(C(=O)COc2cccc(C)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H26N2O3.C2H2O4/c1-17-6-5-8-19(14-17)26-16-21(24)23-12-10-22(11-13-23)15-18-7-3-4-9-20(18)25-2;3-1(4)2(5)6/h3-9,14H,10-13,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyTYAJZWFLTFWQPX-UHFFFAOYSA-N
XLogP1.88
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid?
The IUPAC name of 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid (CID 3241688) is 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid is COc1ccccc1CN1CCN(C(=O)COc2cccc(C)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid?
The InChIKey is TYAJZWFLTFWQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3.C2H2O4/c1-17-6-5-8-19(14-17)26-16-21(24)23-12-10-22(11-13-23)15-18-7-3-4-9-20(18)25-2;3-1(4)2(5)6/h3-9,14H,10-13,15-16H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid?
1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid has a molecular weight of 444.48 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid is sourced from PubChem (CID 3241688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).