butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C21H29BrN2O5 — CID 17188961

IUPACbutyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1C(C)C
InChIInChI=1S/C21H29BrN2O5/c1-4-5-10-28-20(26)12-17-21(27)23-8-9-24(17)19(25)13-29-18-7-6-15(22)11-16(18)14(2)3/h6-7,11,14,17H,4-5,8-10,12-13H2,1-3H3,(H,23,27)
InChIKeyYJOAHIDLTHWOGH-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.01
Rot. Bonds9

About butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17188961) has the molecular formula C21H29BrN2O5 and a molecular weight of 469.38 g/mol. Its IUPAC name is butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17188961
Molecular FormulaC21H29BrN2O5
Molecular Weight469.38 g/mol
Exact Mass468.13
IUPAC Namebutyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1C(C)C
InChIInChI=1S/C21H29BrN2O5/c1-4-5-10-28-20(26)12-17-21(27)23-8-9-24(17)19(25)13-29-18-7-6-15(22)11-16(18)14(2)3/h6-7,11,14,17H,4-5,8-10,12-13H2,1-3H3,(H,23,27)
InChIKeyYJOAHIDLTHWOGH-UHFFFAOYSA-N
XLogP3.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086371
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
3-methylbutyl 2-[1-[2-(4-bromophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17079734
decyl 2-[1-[2-(2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093891
decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093968
decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate
CID 17093860
decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093976
pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17095433
dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086462
decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17097880
4-[2-(4-bromo-2-fluorophenoxy)acetyl]-3-ethylpiperazin-2-one
CID 63600651
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086289

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17188961) is butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1C(C)C.
What is the InChIKey of butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YJOAHIDLTHWOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN2O5/c1-4-5-10-28-20(26)12-17-21(27)23-8-9-24(17)19(25)13-29-18-7-6-15(22)11-16(18)14(2)3/h6-7,11,14,17H,4-5,8-10,12-13H2,1-3H3,(H,23,27).
What are the key properties of butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 469.38 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17188961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).