2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate

C21H21ClN4O2 — CID 102472654

IUPAC2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-4-26(11-12-28-21(27)15(2)3)19-9-7-17(8-10-19)24-25-18-6-5-16(14-23)20(22)13-18/h5-10,13H,2,4,11-12H2,1,3H3/b25-24+
InChIKeyOXQTYOIVAFQIRY-OCOZRVBESA-N
MW396.88 g/mol
LogP5.57
Rot. Bonds8

About 2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate

2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate (PubChem CID 102472654) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
PubChem CID102472654
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc(C#N)c(Cl)c2)cc1
InChIInChI=1S/C21H21ClN4O2/c1-4-26(11-12-28-21(27)15(2)3)19-9-7-17(8-10-19)24-25-18-6-5-16(14-23)20(22)13-18/h5-10,13H,2,4,11-12H2,1,3H3/b25-24+
InChIKeyOXQTYOIVAFQIRY-OCOZRVBESA-N
XLogP5.57
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.57
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
4-[(4-cyanophenyl)diazenyl]-2-methylbenzonitrile;2-[4-[[4-[(4-cyanophenyl)diazenyl]-2-methylphenyl]diazenyl]-N-(2,3-dihydroxypropyl)anilino]ethyl 2-methylprop-2-enoate
CID 91185357
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
2-[4-[(4-cyano-3-methyl-1,2-thiazol-5-yl)diazenyl]-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 122674496
2-chloro-4-[2-ethoxyethyl(ethyl)amino]benzonitrile
CID 55226542
2-[2-cyano-4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22218978
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
2-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
2-[N-ethyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]diazenyl]anilino]ethyl acetate
CID 20823466
2-[4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethyl-3-methylanilino]ethyl 2-methylprop-2-enoate
CID 58535875
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate (CID 102472654) is 2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc(C#N)c(Cl)c2)cc1.
What is the InChIKey of 2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate?
The InChIKey is OXQTYOIVAFQIRY-OCOZRVBESA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-4-26(11-12-28-21(27)15(2)3)19-9-7-17(8-10-19)24-25-18-6-5-16(14-23)20(22)13-18/h5-10,13H,2,4,11-12H2,1,3H3/b25-24+.
What are the key properties of 2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate?
2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate has a molecular weight of 396.88 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 102472654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).