[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C24H28N2O4 — CID 40690495

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C24H28N2O4/c1-18-8-9-20(16-19(18)2)22(27)10-11-24(29)30-17-23(28)26-14-12-25(13-15-26)21-6-4-3-5-7-21/h3-9,16H,10-15,17H2,1-2H3
InChIKeyZIVDMRWVRJUAEB-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.16
Rot. Bonds7

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 40690495) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID40690495
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C24H28N2O4/c1-18-8-9-20(16-19(18)2)22(27)10-11-24(29)30-17-23(28)26-14-12-25(13-15-26)21-6-4-3-5-7-21/h3-9,16H,10-15,17H2,1-2H3
InChIKeyZIVDMRWVRJUAEB-UHFFFAOYSA-N
XLogP3.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7649741
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3,4-dimethylbenzoyl)benzoate
CID 29352285
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(3-methylphenoxy)acetate
CID 8910389
1-(3,4-dimethylphenyl)-4-[4-(2-ethoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9069021
1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 55589151
1-(4-phenylpiperazin-1-yl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 2709723
1-(4-ethylphenyl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 78774986
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128245
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,5-difluorobenzoate
CID 7990009
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(2-chlorophenyl)acetate
CID 7837073

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 40690495) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1C.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is ZIVDMRWVRJUAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-18-8-9-20(16-19(18)2)22(27)10-11-24(29)30-17-23(28)26-14-12-25(13-15-26)21-6-4-3-5-7-21/h3-9,16H,10-15,17H2,1-2H3.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 408.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 40690495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).