2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate

C24H23N5O2 — CID 101222672

IUPAC2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc(C=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C24H23N5O2/c1-4-29(13-14-31-24(30)18(2)3)23-11-9-22(10-12-23)28-27-21-7-5-19(6-8-21)15-20(16-25)17-26/h5-12,15H,2,4,13-14H2,1,3H3/b28-27+
InChIKeyFTEVSMYEVORJAJ-BYYHNAKLSA-N
MW413.48 g/mol
LogP5.48
Rot. Bonds9

About 2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate

2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate (PubChem CID 101222672) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
PubChem CID101222672
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc(C=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C24H23N5O2/c1-4-29(13-14-31-24(30)18(2)3)23-11-9-22(10-12-23)28-27-21-7-5-19(6-8-21)15-20(16-25)17-26/h5-12,15H,2,4,13-14H2,1,3H3/b28-27+
InChIKeyFTEVSMYEVORJAJ-BYYHNAKLSA-N
XLogP5.48
TPSA101.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 102472654
2-[[4-[[4-[ethyl(2-thiophen-3-ylethyl)amino]phenyl]diazenyl]phenyl]methylidene]propanedinitrile
CID 101124286
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethyl 2-methylprop-2-enoate
CID 19702674
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123155418
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
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-[N-methyl-4-(pyridin-4-yldiazenyl)anilino]ethyl 2-methylprop-2-enoate
CID 101258494
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
2-[4-(diethylamino)phenyl]ethyl 2-methylprop-2-enoate
CID 150471657
2-[N-ethyl-4-[2-(methylamino)cyclobuten-1-yl]anilino]ethyl 2-methylprop-2-enoate
CID 151360943

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate (CID 101222672) is 2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2ccc(C=C(C#N)C#N)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate?
The InChIKey is FTEVSMYEVORJAJ-BYYHNAKLSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-4-29(13-14-31-24(30)18(2)3)23-11-9-22(10-12-23)28-27-21-7-5-19(6-8-21)15-20(16-25)17-26/h5-12,15H,2,4,13-14H2,1,3H3/b28-27+.
What are the key properties of 2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate?
2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate has a molecular weight of 413.48 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 101222672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).