propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate

C20H27BrN2O5 — CID 54793418

IUPACpropan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OC(C)C)cc1Br
InChIInChI=1S/C20H27BrN2O5/c1-12(2)11-27-17-6-5-14(9-15(17)21)20(26)23-8-7-22-19(25)16(23)10-18(24)28-13(3)4/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3,(H,22,25)
InChIKeySHRXYGBZNVVFGW-UHFFFAOYSA-N
MW455.35 g/mol
LogP2.77
Rot. Bonds7

About propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate

propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 54793418) has the molecular formula C20H27BrN2O5 and a molecular weight of 455.35 g/mol. Its IUPAC name is propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID54793418
Molecular FormulaC20H27BrN2O5
Molecular Weight455.35 g/mol
Exact Mass454.11
IUPAC Namepropan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
SMILESCC(C)COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OC(C)C)cc1Br
InChIInChI=1S/C20H27BrN2O5/c1-12(2)11-27-17-6-5-14(9-15(17)21)20(26)23-8-7-22-19(25)16(23)10-18(24)28-13(3)4/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3,(H,22,25)
InChIKeySHRXYGBZNVVFGW-UHFFFAOYSA-N
XLogP2.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17351672
3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17079728
ethyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352277
propyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17352288
propan-2-yl 2-[1-[(3-bromo-4-propan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355805
propan-2-yl 2-[3-oxo-1-[4-(2-phenoxyethoxy)benzoyl]piperazin-2-yl]acetate
CID 4952790
propan-2-yl 2-[3-oxo-1-[3-(2-phenoxyethoxy)benzoyl]piperazin-2-yl]acetate
CID 4955022
pentyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073611
2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17356407
2-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073808
propan-2-yl 2-[1-(4-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4933705
propyl 2-[(2S)-1-[4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 8714623

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate (CID 54793418) is propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate is CC(C)COc1ccc(C(=O)N2CCNC(=O)C2CC(=O)OC(C)C)cc1Br.
What is the InChIKey of propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is SHRXYGBZNVVFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O5/c1-12(2)11-27-17-6-5-14(9-15(17)21)20(26)23-8-7-22-19(25)16(23)10-18(24)28-13(3)4/h5-6,9,12-13,16H,7-8,10-11H2,1-4H3,(H,22,25).
What are the key properties of propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate?
propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 455.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 54793418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).