1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid

C22H28N2O6 — CID 645954

IUPAC1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid
SMILESO=C(COc1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O2.C2H2O4/c23-20(15-24-19-4-2-1-3-5-19)22-10-8-21(9-11-22)14-18-13-16-6-7-17(18)12-16;3-1(4)2(5)6/h1-7,16-18H,8-15H2;(H,3,4)(H,5,6)
InChIKeyLYWCVKGGHKLETB-UHFFFAOYSA-N
MW416.47 g/mol
LogP1.58
Rot. Bonds5

About 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid

1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid (PubChem CID 645954) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid
PubChem CID645954
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid
SMILESO=C(COc1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H26N2O2.C2H2O4/c23-20(15-24-19-4-2-1-3-5-19)22-10-8-21(9-11-22)14-18-13-16-6-7-17(18)12-16;3-1(4)2(5)6/h1-7,16-18H,8-15H2;(H,3,4)(H,5,6)
InChIKeyLYWCVKGGHKLETB-UHFFFAOYSA-N
XLogP1.58
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.58
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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Related Compounds

1-(4-Cyclopentyl-piperazin-1-yl)-2-phenoxy-ethanone
CID 645114
1-(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-1-yl)-2-p-tolyloxy-ethanone
CID 652408
1-(3-Cyclopentylpropanoyl)-4-(phenoxyacetyl)piperazine
CID 776686
1-[(4-Methylphenoxy)acetyl]-4-(4-phenylcyclohexyl)piperazine oxalate
CID 2880017
1-(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-1-yl)-2-(naphthalen-2-yloxy)-ethanone
CID 9550599
1-[4-(4-Methyl-cyclohexyl)-piperazin-1-yl]-2-phenoxy-ethanone
CID 17365971
1-(4-Cyclohex-3-enylmethyl-piperazin-1-yl)-2-phenoxy-ethanone
CID 17366285
1-(4-Bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazin-1-yl)-2-(4-methoxy-phenoxy)-ethanone
CID 646172
1-(4-Bicyclo[2.2.1]hept-2-yl-piperazin-1-yl)-2-phenoxy-ethanone
CID 3149188
1-[4-(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 652409
1-[4-(5-Bicyclo[2.2.1]hept-2-enylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 645955
2-[(3R,4S)-1-(2-phenoxyacetyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959704

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid (CID 645954) is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid.
What is the SMILES notation for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The canonical SMILES for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid is O=C(COc1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
The InChIKey is LYWCVKGGHKLETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2.C2H2O4/c23-20(15-24-19-4-2-1-3-5-19)22-10-8-21(9-11-22)14-18-13-16-6-7-17(18)12-16;3-1(4)2(5)6/h1-7,16-18H,8-15H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid?
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid has a molecular weight of 416.47 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-phenoxyethanone;oxalic acid is sourced from PubChem (CID 645954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).