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

C22H30N2O7 — CID 2881442

IUPAC1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
SMILESCOc1ccc(OCC(=O)N2CCN(CC3CC=CCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O3.C2H2O4/c1-24-18-7-9-19(10-8-18)25-16-20(23)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17;3-1(4)2(5)6/h2-3,7-10,17H,4-6,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyVVZTUQAHILDUNZ-UHFFFAOYSA-N
MW434.49 g/mol
LogP1.73
Rot. Bonds6

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

1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid (PubChem CID 2881442) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
PubChem CID2881442
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Name1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
SMILESCOc1ccc(OCC(=O)N2CCN(CC3CC=CCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H28N2O3.C2H2O4/c1-24-18-7-9-19(10-8-18)25-16-20(23)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17;3-1(4)2(5)6/h2-3,7-10,17H,4-6,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyVVZTUQAHILDUNZ-UHFFFAOYSA-N
XLogP1.73
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone;oxalic acid
CID 17385000
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
1-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878195
1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 17385067
1-(4-aminopiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 82042591
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid
CID 17385060
1-(4-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 110359047
1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 3145138
[4-[[(1R)-cyclohex-3-en-1-yl]methyl]piperazin-1-yl]-phenylmethanone
CID 1122466
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 45248772

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The IUPAC name of 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid (CID 2881442) is 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid is COc1ccc(OCC(=O)N2CCN(CC3CC=CCC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The InChIKey is VVZTUQAHILDUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.C2H2O4/c1-24-18-7-9-19(10-8-18)25-16-20(23)22-13-11-21(12-14-22)15-17-5-3-2-4-6-17;3-1(4)2(5)6/h2-3,7-10,17H,4-6,11-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid?
1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid has a molecular weight of 434.49 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid is sourced from PubChem (CID 2881442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).