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

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).