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

C23H30N2O6 — CID 652408

IUPAC1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
SMILESCc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2O2.C2H2O4/c1-16-2-6-20(7-3-16)25-15-21(24)23-10-8-22(9-11-23)14-19-13-17-4-5-18(19)12-17;3-1(4)2(5)6/h2-7,17-19H,8-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyUPSKARHBPLACFI-UHFFFAOYSA-N
MW430.50 g/mol
LogP1.89
Rot. Bonds5

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

1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid (PubChem CID 652408) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
PubChem CID652408
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
SMILESCc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2O2.C2H2O4/c1-16-2-6-20(7-3-16)25-15-21(24)23-10-8-22(9-11-23)14-19-13-17-4-5-18(19)12-17;3-1(4)2(5)6/h2-7,17-19H,8-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyUPSKARHBPLACFI-UHFFFAOYSA-N
XLogP1.89
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.89
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-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 99721298
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 139403732
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]ethanone
CID 139403721
ethyl 4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine-1-carboxylate
CID 98108430
1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113075017
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 70762881
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
phenyl 4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110365947
1-(4-methylphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 110366355
1-[4-(2-amino-2-methylpropyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 120848140
1-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]piperazine
CID 98124188

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The IUPAC name of 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid (CID 652408) is 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid is Cc1ccc(OCC(=O)N2CCN(CC3CC4C=CC3C4)CC2)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-(4-methylphenoxy)ethanone;oxalic acid?
The InChIKey is UPSKARHBPLACFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2.C2H2O4/c1-16-2-6-20(7-3-16)25-15-21(24)23-10-8-22(9-11-23)14-19-13-17-4-5-18(19)12-17;3-1(4)2(5)6/h2-7,17-19H,8-15H2,1H3;(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-(4-methylphenoxy)ethanone;oxalic acid?
1-[4-(2-bicyclo[2.2.1]hept-5-enylmethyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid has a molecular weight of 430.50 g/mol, XLogP of 1.89, 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-(4-methylphenoxy)ethanone;oxalic acid is sourced from PubChem (CID 652408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).