decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate

C28H37BrN2O5 — CID 17093860

IUPACdecyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C28H37BrN2O5/c1-2-3-4-5-6-7-8-11-18-35-26(33)19-23-28(34)30-16-17-31(23)25(32)20-36-24-15-14-21-12-9-10-13-22(21)27(24)29/h9-10,12-15,23H,2-8,11,16-20H2,1H3,(H,30,34)
InChIKeyWQDVNAZGQASGRS-UHFFFAOYSA-N
MW561.52 g/mol
LogP5.38
Rot. Bonds14

About decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate

decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17093860) has the molecular formula C28H37BrN2O5 and a molecular weight of 561.52 g/mol. Its IUPAC name is decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17093860
Molecular FormulaC28H37BrN2O5
Molecular Weight561.52 g/mol
Exact Mass560.19
IUPAC Namedecyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C28H37BrN2O5/c1-2-3-4-5-6-7-8-11-18-35-26(33)19-23-28(34)30-16-17-31(23)25(32)20-36-24-15-14-21-12-9-10-13-22(21)27(24)29/h9-10,12-15,23H,2-8,11,16-20H2,1H3,(H,30,34)
InChIKeyWQDVNAZGQASGRS-UHFFFAOYSA-N
XLogP5.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.52
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-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

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-naphthalen-1-ylacetyl)-3-oxopiperazin-2-yl]acetate
CID 17093892
dodecyl 2-[1-[2-(4-bromo-2-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086371
decyl 2-[1-[2-(2,3-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17097880
decyl 2-[1-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093995
dodecyl 2-[1-[2-(2,4-ditert-butylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086462
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086289
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
butyl 2-[1-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17188961

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate (CID 17093860) is decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is WQDVNAZGQASGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN2O5/c1-2-3-4-5-6-7-8-11-18-35-26(33)19-23-28(34)30-16-17-31(23)25(32)20-36-24-15-14-21-12-9-10-13-22(21)27(24)29/h9-10,12-15,23H,2-8,11,16-20H2,1H3,(H,30,34).
What are the key properties of decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 561.52 g/mol, XLogP of 5.38, 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-(1-bromonaphthalen-2-yl)oxyacetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17093860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).