1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid

C21H28N2O6 — CID 17366285

IUPAC1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid
SMILESO=C(COc1ccccc1)N1CCN(CC2CC=CCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2O2.C2H2O4/c22-19(16-23-18-9-5-2-6-10-18)21-13-11-20(12-14-21)15-17-7-3-1-4-8-17;3-1(4)2(5)6/h1-3,5-6,9-10,17H,4,7-8,11-16H2;(H,3,4)(H,5,6)
InChIKeyYQLXEQZJJTUABQ-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.72
Rot. Bonds5

About 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid

1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid (PubChem CID 17366285) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid
PubChem CID17366285
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid
SMILESO=C(COc1ccccc1)N1CCN(CC2CC=CCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H26N2O2.C2H2O4/c22-19(16-23-18-9-5-2-6-10-18)21-13-11-20(12-14-21)15-17-7-3-1-4-8-17;3-1(4)2(5)6/h1-3,5-6,9-10,17H,4,7-8,11-16H2;(H,3,4)(H,5,6)
InChIKeyYQLXEQZJJTUABQ-UHFFFAOYSA-N
XLogP1.72
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The IUPAC name of 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid (CID 17366285) is 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid.
What is the SMILES notation for 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The canonical SMILES for 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid is O=C(COc1ccccc1)N1CCN(CC2CC=CCC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The InChIKey is YQLXEQZJJTUABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2.C2H2O4/c22-19(16-23-18-9-5-2-6-10-18)21-13-11-20(12-14-21)15-17-7-3-1-4-8-17;3-1(4)2(5)6/h1-3,5-6,9-10,17H,4,7-8,11-16H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid has a molecular weight of 404.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid is sourced from PubChem (CID 17366285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).