methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate

C24H33N3O5 — CID 66792847

IUPACmethyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)CC(CC(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)CC1=O
InChIInChI=1S/C24H33N3O5/c1-24(2,3)18-7-5-6-8-19(18)25-9-11-26(12-10-25)20(28)13-17-14-21(29)27(22(30)15-17)16-23(31)32-4/h5-8,17H,9-16H2,1-4H3
InChIKeyQTWDFXGPGZFUOM-UHFFFAOYSA-N
MW443.54 g/mol
LogP1.96
Rot. Bonds5

About methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate

methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate (PubChem CID 66792847) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate
PubChem CID66792847
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Namemethyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)CC(CC(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)CC1=O
InChIInChI=1S/C24H33N3O5/c1-24(2,3)18-7-5-6-8-19(18)25-9-11-26(12-10-25)20(28)13-17-14-21(29)27(22(30)15-17)16-23(31)32-4/h5-8,17H,9-16H2,1-4H3
InChIKeyQTWDFXGPGZFUOM-UHFFFAOYSA-N
XLogP1.96
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate with MolForge

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Related Compounds

[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl] acetate
CID 87135051
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 91049311
1-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113076496
2-[[4-(2-tert-butylphenyl)piperazine-1-carbonyl]amino]acetic acid
CID 46931248
4-[4-(2-tert-butylphenyl)piperazin-1-yl]-N-methyl-4-oxobut-2-enamide
CID 66792788
N-butyl-4-(2-tert-butylphenyl)piperazine-1-carboxamide
CID 113103888
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 119826574
[4-(2-tert-butylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 66792715
3-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]adamantane-1-carboxylic acid
CID 66792713
4-(2-tert-butylphenyl)-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106291
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate (CID 66792847) is methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate is COC(=O)CN1C(=O)CC(CC(=O)N2CCN(c3ccccc3C(C)(C)C)CC2)CC1=O.
What is the InChIKey of methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate?
The InChIKey is QTWDFXGPGZFUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-24(2,3)18-7-5-6-8-19(18)25-9-11-26(12-10-25)20(28)13-17-14-21(29)27(22(30)15-17)16-23(31)32-4/h5-8,17H,9-16H2,1-4H3.
What are the key properties of methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate?
methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate has a molecular weight of 443.54 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[4-(2-tert-butylphenyl)piperazin-1-yl]-2-oxoethyl]-2,6-dioxopiperidin-1-yl]acetate is sourced from PubChem (CID 66792847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).