decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

C28H43BrN2O5 — CID 17093995

IUPACdecyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1C(C)(C)C
InChIInChI=1S/C28H43BrN2O5/c1-5-6-7-8-9-10-11-12-17-35-26(33)19-23-27(34)30-15-16-31(23)25(32)20-36-24-14-13-21(29)18-22(24)28(2,3)4/h13-14,18,23H,5-12,15-17,19-20H2,1-4H3,(H,30,34)
InChIKeyJNKVNMZRRNMYIB-UHFFFAOYSA-N
MW567.57 g/mol
LogP5.53
Rot. Bonds14

About decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate

decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17093995) has the molecular formula C28H43BrN2O5 and a molecular weight of 567.57 g/mol. Its IUPAC name is decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17093995
Molecular FormulaC28H43BrN2O5
Molecular Weight567.57 g/mol
Exact Mass566.24
IUPAC Namedecyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1C(C)(C)C
InChIInChI=1S/C28H43BrN2O5/c1-5-6-7-8-9-10-11-12-17-35-26(33)19-23-27(34)30-15-16-31(23)25(32)20-36-24-14-13-21(29)18-22(24)28(2,3)4/h13-14,18,23H,5-12,15-17,19-20H2,1-4H3,(H,30,34)
InChIKeyJNKVNMZRRNMYIB-UHFFFAOYSA-N
XLogP5.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 55.53
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

dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086462
dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086371
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
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
decyl 2-[1-[2-(2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093891
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
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate (CID 17093995) is decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc(Br)cc1C(C)(C)C.
What is the InChIKey of decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is JNKVNMZRRNMYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43BrN2O5/c1-5-6-7-8-9-10-11-12-17-35-26(33)19-23-27(34)30-15-16-31(23)25(32)20-36-24-14-13-21(29)18-22(24)28(2,3)4/h13-14,18,23H,5-12,15-17,19-20H2,1-4H3,(H,30,34).
What are the key properties of decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 567.57 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17093995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).