2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate

C20H26N2O6 — CID 17133110

IUPAC2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
SMILESC=C(C)COc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOC)c1
InChIInChI=1S/C20H26N2O6/c1-14(2)13-28-16-6-4-5-15(11-16)20(25)22-8-7-21-19(24)17(22)12-18(23)27-10-9-26-3/h4-6,11,17H,1,7-10,12-13H2,2-3H3,(H,21,24)
InChIKeyWHZCNTNBRPBCCJ-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.16
Rot. Bonds9

About 2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate

2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17133110) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17133110
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
SMILESC=C(C)COc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOC)c1
InChIInChI=1S/C20H26N2O6/c1-14(2)13-28-16-6-4-5-15(11-16)20(25)22-8-7-21-19(24)17(22)12-18(23)27-10-9-26-3/h4-6,11,17H,1,7-10,12-13H2,2-3H3,(H,21,24)
InChIKeyWHZCNTNBRPBCCJ-UHFFFAOYSA-N
XLogP1.16
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-[1-[4-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17123814
2-phenoxyethyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960091
2-phenoxyethyl 2-[1-(3-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4956556
2-phenylethyl 2-[(2S)-1-(3-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9294257
benzyl 2-[3-oxo-1-(3-propoxybenzoyl)piperazin-2-yl]acetate
CID 4960076
2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 4981763
2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17356407
propan-2-yl 2-[3-oxo-1-[3-(2-phenoxyethoxy)benzoyl]piperazin-2-yl]acetate
CID 4955022
2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17142764
2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073808
propyl 2-[3-oxo-1-(4-propoxybenzoyl)piperazin-2-yl]acetate
CID 4938477
3-phenylpropyl 2-[(2R)-1-(4-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 42426956

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate (CID 17133110) is 2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate is C=C(C)COc1cccc(C(=O)N2CCNC(=O)C2CC(=O)OCCOC)c1.
What is the InChIKey of 2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WHZCNTNBRPBCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-14(2)13-28-16-6-4-5-15(11-16)20(25)22-8-7-21-19(24)17(22)12-18(23)27-10-9-26-3/h4-6,11,17H,1,7-10,12-13H2,2-3H3,(H,21,24).
What are the key properties of 2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 390.44 g/mol, XLogP of 1.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[1-[3-(2-methylprop-2-enoxy)benzoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17133110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).