methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate

C19H26N2O4 — CID 110801365

IUPACmethyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C19H26N2O4/c1-14-4-5-15(2)16(12-14)13-18(23)21-10-8-20(9-11-21)17(22)6-7-19(24)25-3/h4-5,12H,6-11,13H2,1-3H3
InChIKeyIQZSVJAHLBILCE-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.47
Rot. Bonds5

About methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate

methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 110801365) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID110801365
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Namemethyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)Cc2cc(C)ccc2C)CC1
InChIInChI=1S/C19H26N2O4/c1-14-4-5-15(2)16(12-14)13-18(23)21-10-8-20(9-11-21)17(22)6-7-19(24)25-3/h4-5,12H,6-11,13H2,1-3H3
InChIKeyIQZSVJAHLBILCE-UHFFFAOYSA-N
XLogP1.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110801295
methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797666
2-(2,5-dimethylphenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110802481
1-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 62538822
methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797661
2-(2,5-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80707439
methyl 4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797625
2-(2,5-dimethylphenyl)-1-(4-hydroxyiminopiperidin-1-yl)ethanone
CID 62538187
2-(2,5-dimethylphenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110802397
N-benzyl-4-[2-(2,5-dimethylphenyl)acetyl]piperazine-1-carboxamide
CID 110812883
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 110815318
methyl 4-[4-[[2-(4-methylphenyl)acetyl]amino]piperidin-1-yl]-4-oxobutanoate
CID 110819831

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate (CID 110801365) is methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(C(=O)Cc2cc(C)ccc2C)CC1.
What is the InChIKey of methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is IQZSVJAHLBILCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-14-4-5-15(2)16(12-14)13-18(23)21-10-8-20(9-11-21)17(22)6-7-19(24)25-3/h4-5,12H,6-11,13H2,1-3H3.
What are the key properties of methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 346.43 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(2,5-dimethylphenyl)acetyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110801365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).