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

C21H29ClN2O6 — CID 2881105

IUPAC2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C2CCCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H27ClN2O2.C2H2O4/c20-16-7-9-18(10-8-16)24-15-19(23)22-13-11-21(12-14-22)17-5-3-1-2-4-6-17;3-1(4)2(5)6/h7-10,17H,1-6,11-15H2;(H,3,4)(H,5,6)
InChIKeyPADWVPAKVQNYJU-UHFFFAOYSA-N
MW440.92 g/mol
LogP2.74
Rot. Bonds4

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

2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid (PubChem CID 2881105) has the molecular formula C21H29ClN2O6 and a molecular weight of 440.92 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
PubChem CID2881105
Molecular FormulaC21H29ClN2O6
Molecular Weight440.92 g/mol
Exact Mass440.17
IUPAC Name2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C2CCCCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H27ClN2O2.C2H2O4/c20-16-7-9-18(10-8-16)24-15-19(23)22-13-11-21(12-14-22)17-5-3-1-2-4-6-17;3-1(4)2(5)6/h7-10,17H,1-6,11-15H2;(H,3,4)(H,5,6)
InChIKeyPADWVPAKVQNYJU-UHFFFAOYSA-N
XLogP2.74
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cycloheptylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 17385067
1-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878195
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
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-chlorophenoxy)-1-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]ethanone;oxalic acid
CID 2913008
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
2-(4-chlorophenoxy)-1-[4-[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]ethanone
CID 55887148
2-[4-[(4-cyclopentyl-1,4-diazepan-1-yl)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 131909615
1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(4-phenylphenoxy)ethanone
CID 35527670
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid?
The IUPAC name of 2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid (CID 2881105) is 2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid?
The canonical SMILES for 2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid is O=C(COc1ccc(Cl)cc1)N1CCN(C2CCCCCC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid?
The InChIKey is PADWVPAKVQNYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O2.C2H2O4/c20-16-7-9-18(10-8-16)24-15-19(23)22-13-11-21(12-14-22)17-5-3-1-2-4-6-17;3-1(4)2(5)6/h7-10,17H,1-6,11-15H2;(H,3,4)(H,5,6).
What are the key properties of 2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid?
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid has a molecular weight of 440.92 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid is sourced from PubChem (CID 2881105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).