2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate

C23H28N4O2 — CID 59824310

IUPAC2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
SMILESCCN(CCOC(=O)C(C)(C)CC)c1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H28N4O2/c1-5-23(3,4)22(28)29-16-15-27(6-2)21-13-11-20(12-14-21)26-25-19-9-7-18(17-24)8-10-19/h7-14H,5-6,15-16H2,1-4H3/b26-25+
InChIKeyFFONPTLDONYXEE-OCEACIFDSA-N
MW392.50 g/mol
LogP5.78
Rot. Bonds9

About 2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate

2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate (PubChem CID 59824310) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
PubChem CID59824310
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
SMILESCCN(CCOC(=O)C(C)(C)CC)c1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C23H28N4O2/c1-5-23(3,4)22(28)29-16-15-27(6-2)21-13-11-20(12-14-21)26-25-19-9-7-18(17-24)8-10-19/h7-14H,5-6,15-16H2,1-4H3/b26-25+
InChIKeyFFONPTLDONYXEE-OCEACIFDSA-N
XLogP5.78
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate;N,N,2,2-tetramethylbutanamide
CID 161275025
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58322524
2-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 58814555
1-O-[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] 5-O-[6-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]hexyl] 4-ethyl-2,2,4-trimethylpentanedioate;1-O-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl] 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 90710905
[N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate
CID 22088271
2-[4-[[4-[(3,4-dicyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-methylanilino]ethyl 2,2-dimethylbutanoate
CID 22954505
2-[4-[(4-cyanophenyl)diazenyl]-N-methylanilino]ethyl 2-ethyl-2-methylpentanoate;2-[4-(4-cyanophenyl)phenoxy]ethyl 2-ethyl-2-methylpentanoate
CID 161263916
2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 102472654
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate
CID 20823466
2-[4-[[4-[(4-ethynylphenyl)diazenyl]phenyl]diazenyl]-N-methylanilino]ethyl 2,2,4,4-tetramethylpentanoate
CID 58251110

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate (CID 59824310) is 2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate is CCN(CCOC(=O)C(C)(C)CC)c1ccc(/N=N/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate?
The InChIKey is FFONPTLDONYXEE-OCEACIFDSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-5-23(3,4)22(28)29-16-15-27(6-2)21-13-11-20(12-14-21)26-25-19-9-7-18(17-24)8-10-19/h7-14H,5-6,15-16H2,1-4H3/b26-25+.
What are the key properties of 2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate?
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate has a molecular weight of 392.50 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59824310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).