2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid

C22H32N2O7 — CID 17385060

IUPAC2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid
SMILESCOc1ccc(OCC(=O)N2CCN(C3CCCCC3C)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O3.C2H2O4/c1-16-5-3-4-6-19(16)21-11-13-22(14-12-21)20(23)15-25-18-9-7-17(24-2)8-10-18;3-1(4)2(5)6/h7-10,16,19H,3-6,11-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWBRCUWUKXRWPCR-UHFFFAOYSA-N
MW436.51 g/mol
LogP1.95
Rot. Bonds5

About 2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid

2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid (PubChem CID 17385060) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid
PubChem CID17385060
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid
SMILESCOc1ccc(OCC(=O)N2CCN(C3CCCCC3C)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O3.C2H2O4/c1-16-5-3-4-6-19(16)21-11-13-22(14-12-21)20(23)15-25-18-9-7-17(24-2)8-10-18;3-1(4)2(5)6/h7-10,16,19H,3-6,11-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWBRCUWUKXRWPCR-UHFFFAOYSA-N
XLogP1.95
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(2-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 4159290
1-[4-[(1S,2R)-2-methylcyclohexyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 7354673
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
(4-methoxyphenyl)-[4-[(1R,2S)-2-methylcyclohexyl]piperazin-1-yl]methanone
CID 764819
2-(4-methoxyphenoxy)-1-[4-[(1S,2S)-2-methylcyclohexyl]piperazin-4-ium-1-yl]ethanone
CID 6952660
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670
1-(4-cyclopentylpiperazin-1-yl)-2-naphthalen-2-yloxyethanone;oxalic acid
CID 2880120
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
1-(4-aminopiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 82042591
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid (CID 17385060) is 2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid is COc1ccc(OCC(=O)N2CCN(C3CCCCC3C)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid?
The InChIKey is WBRCUWUKXRWPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.C2H2O4/c1-16-5-3-4-6-19(16)21-11-13-22(14-12-21)20(23)15-25-18-9-7-17(24-2)8-10-18;3-1(4)2(5)6/h7-10,16,19H,3-6,11-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid?
2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid has a molecular weight of 436.51 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid is sourced from PubChem (CID 17385060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).