butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate

C22H25N5O3 — CID 15218269

IUPACbutyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate
SMILESCCCCOC(=O)c1cccc(/N=N/c2ccc(NCCC#N)cc2NC(C)=O)c1
InChIInChI=1S/C22H25N5O3/c1-3-4-13-30-22(29)17-7-5-8-19(14-17)26-27-20-10-9-18(24-12-6-11-23)15-21(20)25-16(2)28/h5,7-10,14-15,24H,3-4,6,12-13H2,1-2H3,(H,25,28)/b27-26+
InChIKeyWQMGECZJFSIWKR-CYYJNZCTSA-N
MW407.47 g/mol
LogP5.34
Rot. Bonds10

About butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate

butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate (PubChem CID 15218269) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namebutyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate
PubChem CID15218269
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namebutyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate
SMILESCCCCOC(=O)c1cccc(/N=N/c2ccc(NCCC#N)cc2NC(C)=O)c1
InChIInChI=1S/C22H25N5O3/c1-3-4-13-30-22(29)17-7-5-8-19(14-17)26-27-20-10-9-18(24-12-6-11-23)15-21(20)25-16(2)28/h5,7-10,14-15,24H,3-4,6,12-13H2,1-2H3,(H,25,28)/b27-26+
InChIKeyWQMGECZJFSIWKR-CYYJNZCTSA-N
XLogP5.34
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate 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

butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520
butyl 3-(4-aminobutylamino)benzoate
CID 117097372
butyl 3-[2-(dimethylamino)ethylamino]benzoate
CID 82096521
butyl 4-[(2-cyanoacetyl)amino]benzoate
CID 3578715
butyl 3-(N'-hydroxycarbamimidoyl)benzoate
CID 123693701
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
3-cyanopropyl 3-cyanobenzoate
CID 46573563
butyl 3-carbamoylbenzoate
CID 112725414
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
(3-butoxycarbonylphenyl)boronic acid
CID 11183638
propyl 3-cyanobenzoate
CID 43389575
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate (CID 15218269) is butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate is CCCCOC(=O)c1cccc(/N=N/c2ccc(NCCC#N)cc2NC(C)=O)c1.
What is the InChIKey of butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate?
The InChIKey is WQMGECZJFSIWKR-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-4-13-30-22(29)17-7-5-8-19(14-17)26-27-20-10-9-18(24-12-6-11-23)15-21(20)25-16(2)28/h5,7-10,14-15,24H,3-4,6,12-13H2,1-2H3,(H,25,28)/b27-26+.
What are the key properties of butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate?
butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate has a molecular weight of 407.47 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[2-acetamido-4-(2-cyanoethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 15218269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).