3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid

C20H28N2O7 — CID 171154691

IUPAC3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)CC(C)C)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O3.C2H2O4/c1-14(2)11-17(21)19-7-9-20(10-8-19)18(22)13-23-16-6-4-5-15(3)12-16;3-1(4)2(5)6/h4-6,12,14H,7-11,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOAQTWBQGSKNLPG-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.25
Rot. Bonds5

About 3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid

3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid (PubChem CID 171154691) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid.

Molecular Properties

Compound Name3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid
PubChem CID171154691
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)CC(C)C)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C18H26N2O3.C2H2O4/c1-14(2)11-17(21)19-7-9-20(10-8-19)18(22)13-23-16-6-4-5-15(3)12-16;3-1(4)2(5)6/h4-6,12,14H,7-11,13H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyOAQTWBQGSKNLPG-UHFFFAOYSA-N
XLogP1.25
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.25
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

4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
1-[4-(4-methylcyclohexyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone;oxalic acid
CID 17385023
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
2-(3-methylphenoxy)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone;oxalic acid
CID 2881898
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 108544348
tert-butyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110673124
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid?
The IUPAC name of 3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid (CID 171154691) is 3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid.
What is the SMILES notation for 3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid?
The canonical SMILES for 3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid is Cc1cccc(OCC(=O)N2CCN(C(=O)CC(C)C)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid?
The InChIKey is OAQTWBQGSKNLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C2H2O4/c1-14(2)11-17(21)19-7-9-20(10-8-19)18(22)13-23-16-6-4-5-15(3)12-16;3-1(4)2(5)6/h4-6,12,14H,7-11,13H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid?
3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid has a molecular weight of 408.45 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]butan-1-one;oxalic acid is sourced from PubChem (CID 171154691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).