1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid

C22H32N2O7 — CID 17385067

IUPAC1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
SMILESCOc1ccc(OCC(=O)N2CCN(C3CCCCCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O3.C2H2O4/c1-24-18-8-10-19(11-9-18)25-16-20(23)22-14-12-21(13-15-22)17-6-4-2-3-5-7-17;3-1(4)2(5)6/h8-11,17H,2-7,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyCUTJVLPMYORKGP-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.10
Rot. Bonds5

About 1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid

1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid (PubChem CID 17385067) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid.

Molecular Properties

Compound Name1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
PubChem CID17385067
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
SMILESCOc1ccc(OCC(=O)N2CCN(C3CCCCCC3)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H30N2O3.C2H2O4/c1-24-18-8-10-19(11-9-18)25-16-20(23)22-14-12-21(13-15-22)17-6-4-2-3-5-7-17;3-1(4)2(5)6/h8-11,17H,2-7,12-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyCUTJVLPMYORKGP-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670
2-(4-methoxyphenoxy)-1-[4-(2-methylcyclohexyl)piperazin-1-yl]ethanone;oxalic acid
CID 17385060
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442
1-(4-cyclopentylpiperazin-1-yl)-2-naphthalen-2-yloxyethanone;oxalic acid
CID 2880120
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
4-cycloheptyl-N-[2-(4-methoxyphenoxy)ethyl]piperazine-1-carboxamide
CID 113110265
1-(4-aminopiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 82042591
1-[4-(3-methylcyclohexyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone;oxalic acid
CID 17369402
1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone
CID 35527670
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445

Frequently Asked Questions

What is the IUPAC name of 1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The IUPAC name of 1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid (CID 17385067) is 1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid.
What is the SMILES notation for 1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The canonical SMILES for 1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid is COc1ccc(OCC(=O)N2CCN(C3CCCCCC3)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid?
The InChIKey is CUTJVLPMYORKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3.C2H2O4/c1-24-18-8-10-19(11-9-18)25-16-20(23)22-14-12-21(13-15-22)17-6-4-2-3-5-7-17;3-1(4)2(5)6/h8-11,17H,2-7,12-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid?
1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid has a molecular weight of 436.51 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid is sourced from PubChem (CID 17385067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).