2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate

C20H20N4O2 — CID 87816467

IUPAC2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNCc1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N4O2/c1-15(2)20(25)26-12-11-22-14-17-5-9-19(10-6-17)24-23-18-7-3-16(13-21)4-8-18/h3-10,22H,1,11-12,14H2,2H3/b24-23+
InChIKeyLWTUHNPOFVHVNO-WCWDXBQESA-N
MW348.41 g/mol
LogP4.18
Rot. Bonds8

About 2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate

2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate (PubChem CID 87816467) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate
PubChem CID87816467
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNCc1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H20N4O2/c1-15(2)20(25)26-12-11-22-14-17-5-9-19(10-6-17)24-23-18-7-3-16(13-21)4-8-18/h3-10,22H,1,11-12,14H2,2H3/b24-23+
InChIKeyLWTUHNPOFVHVNO-WCWDXBQESA-N
XLogP4.18
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619
2-[2-cyano-4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22218978
2-[(4-cyanophenyl)methylamino]ethylurea
CID 83111146
[N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate
CID 22088271
2-[4-[[4-[(2,4-dicyanophenyl)diazenyl]phenyl]carbamoyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 11113587
2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087
6-[[4-(4-cyanophenyl)benzoyl]amino]hexyl 2-methylprop-2-enoate
CID 171768625
N-[4-[[4-[(4-cyanophenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126494635
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
2-[(4-ethylphenyl)methylamino]ethyl acetate
CID 82533444

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate (CID 87816467) is 2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNCc1ccc(/N=N/c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is LWTUHNPOFVHVNO-WCWDXBQESA-N. The full InChI is InChI=1S/C20H20N4O2/c1-15(2)20(25)26-12-11-22-14-17-5-9-19(10-6-17)24-23-18-7-3-16(13-21)4-8-18/h3-10,22H,1,11-12,14H2,2H3/b24-23+.
What are the key properties of 2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate?
2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 348.41 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 87816467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).