dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C26H38BrClN2O5 — CID 17086371

IUPACdodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C26H38BrClN2O5/c1-2-3-4-5-6-7-8-9-10-11-16-34-25(32)18-22-26(33)29-14-15-30(22)24(31)19-35-23-13-12-20(27)17-21(23)28/h12-13,17,22H,2-11,14-16,18-19H2,1H3,(H,29,33)
InChIKeyYWXYGPUMAXLOBR-UHFFFAOYSA-N
MW573.96 g/mol
LogP5.66
Rot. Bonds16

About dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17086371) has the molecular formula C26H38BrClN2O5 and a molecular weight of 573.96 g/mol. Its IUPAC name is dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17086371
Molecular FormulaC26H38BrClN2O5
Molecular Weight573.96 g/mol
Exact Mass572.17
IUPAC Namedodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C26H38BrClN2O5/c1-2-3-4-5-6-7-8-9-10-11-16-34-25(32)18-22-26(33)29-14-15-30(22)24(31)19-35-23-13-12-20(27)17-21(23)28/h12-13,17,22H,2-11,14-16,18-19H2,1H3,(H,29,33)
InChIKeyYWXYGPUMAXLOBR-UHFFFAOYSA-N
XLogP5.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.96
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-[1-[2-(2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093891
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17188961
decyl 2-[1-[2-(2-bromo-4-phenylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093968
pentyl 2-[1-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17095433
decyl 2-[1-(5-bromo-2-hexoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17093976
decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate
CID 17093860
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
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086289
decyl 2-[1-[[5-bromo-2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094191
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17086371) is dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YWXYGPUMAXLOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrClN2O5/c1-2-3-4-5-6-7-8-9-10-11-16-34-25(32)18-22-26(33)29-14-15-30(22)24(31)19-35-23-13-12-20(27)17-21(23)28/h12-13,17,22H,2-11,14-16,18-19H2,1H3,(H,29,33).
What are the key properties of dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 573.96 g/mol, XLogP of 5.66, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17086371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).