2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate

C22H24N6O6 — CID 3089599

IUPAC2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCC#N)c1ccc(/N=N/c2c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C22H24N6O6/c1-14-20(15(2)22(28(32)33)16(3)21(14)27(30)31)25-24-18-6-8-19(9-7-18)26(11-5-10-23)12-13-34-17(4)29/h6-9H,5,11-13H2,1-4H3/b25-24+
InChIKeyMUXYHKPDDYJIMZ-OCOZRVBESA-N
MW468.47 g/mol
LogP5.13
Rot. Bonds10

About 2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate

2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate (PubChem CID 3089599) has the molecular formula C22H24N6O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate
PubChem CID3089599
Molecular FormulaC22H24N6O6
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Name2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate
SMILESCC(=O)OCCN(CCC#N)c1ccc(/N=N/c2c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)cc1
InChIInChI=1S/C22H24N6O6/c1-14-20(15(2)22(28(32)33)16(3)21(14)27(30)31)25-24-18-6-8-19(9-7-18)26(11-5-10-23)12-13-34-17(4)29/h6-9H,5,11-13H2,1-4H3/b25-24+
InChIKeyMUXYHKPDDYJIMZ-OCOZRVBESA-N
XLogP5.13
TPSA164.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl 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

4-[[4-[2-acetyloxyethyl(2-cyanoethyl)amino]phenyl]diazenyl]-3,5-dichloro-N-hydroxybenzeneamine oxide
CID 163841237
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
2-[N-(2-acetyloxyethyl)-4-[(5-methyl-3-nitrothiophen-2-yl)diazenyl]anilino]ethyl acetate
CID 18716005
2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
CID 14178295
2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
CID 57348708
2-[N-(2-cyanoethyl)-4-[(6-nitro-1,3-benzothiazol-2-yl)diazenyl]anilino]ethyl 2-methyl-2-(prop-2-enoylamino)propanoate
CID 90456989
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate
CID 20823466
[5-[[4-[bis(2-cyanoethyl)amino]phenyl]diazenyl]-2,4-dinitrophenyl] thiocyanate
CID 155699072
[N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate
CID 22088271
2-[N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl acetate;isocyanic acid
CID 159643523
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate (CID 3089599) is 2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate is CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2c(C)c([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)cc1.
What is the InChIKey of 2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate?
The InChIKey is MUXYHKPDDYJIMZ-OCOZRVBESA-N. The full InChI is InChI=1S/C22H24N6O6/c1-14-20(15(2)22(28(32)33)16(3)21(14)27(30)31)25-24-18-6-8-19(9-7-18)26(11-5-10-23)12-13-34-17(4)29/h6-9H,5,11-13H2,1-4H3/b25-24+.
What are the key properties of 2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate?
2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate has a molecular weight of 468.47 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-cyanoethyl)-4-[(2,4,6-trimethyl-3,5-dinitrophenyl)diazenyl]anilino]ethyl acetate is sourced from PubChem (CID 3089599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).