dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate

C20H35BrN2O4 — CID 46736621

IUPACdodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)CBr
InChIInChI=1S/C20H35BrN2O4/c1-2-3-4-5-6-7-8-9-10-11-14-27-19(25)15-17-20(26)22-12-13-23(17)18(24)16-21/h17H,2-16H2,1H3,(H,22,26)
InChIKeyPTXBWGLKLYEBIP-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.56
Rot. Bonds14

About dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate

dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 46736621) has the molecular formula C20H35BrN2O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
PubChem CID46736621
Molecular FormulaC20H35BrN2O4
Molecular Weight447.41 g/mol
Exact Mass446.18
IUPAC Namedodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)CBr
InChIInChI=1S/C20H35BrN2O4/c1-2-3-4-5-6-7-8-9-10-11-14-27-19(25)15-17-20(26)22-12-13-23(17)18(24)16-21/h17H,2-16H2,1H3,(H,22,26)
InChIKeyPTXBWGLKLYEBIP-UHFFFAOYSA-N
XLogP3.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dodecyl 2-[1-(2-bromoacetyl)-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

pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
CID 17093824
pentyl 2-[1-[2-(2-methylphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 43877398
dodecyl 2-[3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086484
decyl 2-[1-[2-(4-methoxyphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093864
decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083201
decyl 2-[1-(cyclohexanecarbonylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 17094120
decyl 2-[1-(2-naphthalen-1-ylacetyl)-3-oxopiperazin-2-yl]acetate
CID 17093892
dodecyl 2-[1-[2-(3,5-dimethylphenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17086289
ethyl 4-[[2-(2-dodecoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 17086522

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate (CID 46736621) is dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=O)CBr.
What is the InChIKey of dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is PTXBWGLKLYEBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35BrN2O4/c1-2-3-4-5-6-7-8-9-10-11-14-27-19(25)15-17-20(26)22-12-13-23(17)18(24)16-21/h17H,2-16H2,1H3,(H,22,26).
What are the key properties of dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate?
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 447.41 g/mol, XLogP of 3.56, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 46736621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).