ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate

C17H21N5O5 — CID 4085510

IUPACethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CN(C(=O)c2ccc(/N=N/N(C)C)cc2)CC1=O
InChIInChI=1S/C17H21N5O5/c1-4-27-16(25)11-22-14(23)9-21(10-15(22)24)17(26)12-5-7-13(8-6-12)18-19-20(2)3/h5-8H,4,9-11H2,1-3H3/b19-18+
InChIKeyWNXMBWZPPZJLPG-VHEBQXMUSA-N
MW375.39 g/mol
LogP0.62
Rot. Bonds6

About ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate

ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate (PubChem CID 4085510) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate
PubChem CID4085510
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Nameethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)CN(C(=O)c2ccc(/N=N/N(C)C)cc2)CC1=O
InChIInChI=1S/C17H21N5O5/c1-4-27-16(25)11-22-14(23)9-21(10-15(22)24)17(26)12-5-7-13(8-6-12)18-19-20(2)3/h5-8H,4,9-11H2,1-3H3/b19-18+
InChIKeyWNXMBWZPPZJLPG-VHEBQXMUSA-N
XLogP0.62
TPSA111.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-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

ethyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 166436255
ethyl 2-[3-(2-ethoxy-2-oxoethyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 154108314
ethyl 4-[4-(dimethylamino)benzoyl]piperazine-1-carboxylate
CID 35508651
ethyl 4-[4-(dimethylsulfamoyl)benzoyl]piperazine-1-carboxylate
CID 3308115
ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate
CID 23276176
ethyl 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)acetate
CID 70099670
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 2-[3-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-2-imino-5-oxoimidazolidin-1-yl]acetate
CID 3130266
ethyl 2-[1-(4-hydroxybenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 58984636
ethyl 2-[4-(cyclohexylmethyl)-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]acetate
CID 71449232
dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate
CID 71449714
ethyl 2-[methyl(pyridazine-4-carbonyl)amino]acetate
CID 112701078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate (CID 4085510) is ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate is CCOC(=O)CN1C(=O)CN(C(=O)c2ccc(/N=N/N(C)C)cc2)CC1=O.
What is the InChIKey of ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate?
The InChIKey is WNXMBWZPPZJLPG-VHEBQXMUSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-4-27-16(25)11-22-14(23)9-21(10-15(22)24)17(26)12-5-7-13(8-6-12)18-19-20(2)3/h5-8H,4,9-11H2,1-3H3/b19-18+.
What are the key properties of ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate?
ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate has a molecular weight of 375.39 g/mol, XLogP of 0.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(dimethylaminodiazenyl)benzoyl]-2,6-dioxopiperazin-1-yl]acetate is sourced from PubChem (CID 4085510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).