[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

C25H30N2O4 — CID 55356059

IUPAC[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C25H30N2O4/c1-19-6-8-22(9-7-19)23(28)10-11-25(30)31-18-24(29)27-14-12-26(13-15-27)17-21-5-3-4-20(2)16-21/h3-9,16H,10-15,17-18H2,1-2H3
InChIKeyVFBVLVAQUKWAHU-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.15
Rot. Bonds8

About [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 55356059) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID55356059
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C25H30N2O4/c1-19-6-8-22(9-7-19)23(28)10-11-25(30)31-18-24(29)27-14-12-26(13-15-27)17-21-5-3-4-20(2)16-21/h3-9,16H,10-15,17-18H2,1-2H3
InChIKeyVFBVLVAQUKWAHU-UHFFFAOYSA-N
XLogP3.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 39907965
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 27999707
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 55356323
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoate
CID 55521152
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 55385629
ethyl 4-[3-(azetidin-1-ylmethyl)phenyl]-4-oxobutanoate
CID 24724890
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 55374658
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55356237
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 78788582
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119832324
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 55355829

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 55356059) is [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)N2CCN(Cc3cccc(C)c3)CC2)cc1.
What is the InChIKey of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is VFBVLVAQUKWAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-19-6-8-22(9-7-19)23(28)10-11-25(30)31-18-24(29)27-14-12-26(13-15-27)17-21-5-3-4-20(2)16-21/h3-9,16H,10-15,17-18H2,1-2H3.
What are the key properties of [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 422.53 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 55356059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).