methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate

C20H27N3O6 — CID 54822665

IUPACmethyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCNC(=O)C2CC(=O)OCC(C)C)cc1
InChIInChI=1S/C20H27N3O6/c1-13(2)12-29-18(25)10-16-19(26)21-8-9-23(16)11-17(24)22-15-6-4-14(5-7-15)20(27)28-3/h4-7,13,16H,8-12H2,1-3H3,(H,21,26)(H,22,24)
InChIKeySGXMKLAFNOMHAN-UHFFFAOYSA-N
MW405.45 g/mol
LogP0.80
Rot. Bonds8

About methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate (PubChem CID 54822665) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate
PubChem CID54822665
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Namemethyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCNC(=O)C2CC(=O)OCC(C)C)cc1
InChIInChI=1S/C20H27N3O6/c1-13(2)12-29-18(25)10-16-19(26)21-8-9-23(16)11-17(24)22-15-6-4-14(5-7-15)20(27)28-3/h4-7,13,16H,8-12H2,1-3H3,(H,21,26)(H,22,24)
InChIKeySGXMKLAFNOMHAN-UHFFFAOYSA-N
XLogP0.80
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-methylpropyl 2-[1-[2-[4-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54824984
2-methylpropyl 2-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822241
2-methylpropyl 2-[1-[2-[4-(3-methoxypropylcarbamoyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54824922
2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[4-(2-phenoxyethoxy)anilino]ethyl]piperazin-2-yl]acetate
CID 54822312
2-methylpropyl 2-[1-[2-(3-acetamidoanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822571
ethyl 4-[[2-[(2R)-2-(2-methoxy-2-oxoethyl)-3-oxopiperazin-1-yl]acetyl]amino]benzoate
CID 8561303
2-methylpropyl 2-[1-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822534
2-methylpropyl 2-[1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822470
propyl 2-[1-[2-(4-fluoroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54819756
2-methylpropyl 2-[3-oxo-1-[2-oxo-2-[3-(2-phenylethoxy)anilino]ethyl]piperazin-2-yl]acetate
CID 54822314
2-methylpropyl 2-[1-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54824953
butyl 2-[1-[2-(4-butoxyanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 54822905

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate (CID 54822665) is methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCNC(=O)C2CC(=O)OCC(C)C)cc1.
What is the InChIKey of methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is SGXMKLAFNOMHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6/c1-13(2)12-29-18(25)10-16-19(26)21-8-9-23(16)11-17(24)22-15-6-4-14(5-7-15)20(27)28-3/h4-7,13,16H,8-12H2,1-3H3,(H,21,26)(H,22,24).
What are the key properties of methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 405.45 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-[2-(2-methylpropoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 54822665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).