2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate

C29H28N6O5 — CID 164991005

IUPAC2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
SMILESC=C(C)COC(=O)CCN(Cc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1
InChIInChI=1S/C29H28N6O5/c1-20(2)19-40-29(37)13-14-34(18-22-7-5-4-6-8-22)24-9-12-27(28(16-24)31-21(3)36)33-32-26-11-10-25(35(38)39)15-23(26)17-30/h4-12,15-16H,1,13-14,18-19H2,2-3H3,(H,31,36)/b33-32+
InChIKeyHFMUQDOAHZEEEC-ULIFNZDWSA-N
MW540.58 g/mol
LogP6.36
Rot. Bonds12

About 2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate

2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate (PubChem CID 164991005) has the molecular formula C29H28N6O5 and a molecular weight of 540.58 g/mol. Its IUPAC name is 2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
PubChem CID164991005
Molecular FormulaC29H28N6O5
Molecular Weight540.58 g/mol
Exact Mass540.21
IUPAC Name2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
SMILESC=C(C)COC(=O)CCN(Cc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1
InChIInChI=1S/C29H28N6O5/c1-20(2)19-40-29(37)13-14-34(18-22-7-5-4-6-8-22)24-9-12-27(28(16-24)31-21(3)36)33-32-26-11-10-25(35(38)39)15-23(26)17-30/h4-12,15-16H,1,13-14,18-19H2,2-3H3,(H,31,36)/b33-32+
InChIKeyHFMUQDOAHZEEEC-ULIFNZDWSA-N
XLogP6.36
TPSA150.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate
CID 155699054
2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate
CID 165091034
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
2-oxopropyl 3-[3-acetamido-N-ethyl-4-[(5-nitro-2,1-benzothiazol-3-yl)diazenyl]anilino]propanoate
CID 59274261
N-[5-[bis(prop-2-enyl)amino]-2-[(2-cyano-4,6-dinitrophenyl)diazenyl]phenyl]acetamide
CID 101054953
2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 90138051
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate
CID 155699002
N-[5-[bis(2-cyanoethyl)amino]-2-[[4-nitro-2-(trifluoromethyl)phenyl]diazenyl]phenyl]acetamide
CID 15476022
2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate
CID 135772761
N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
CID 59434930

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate?
The IUPAC name of 2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate (CID 164991005) is 2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate.
What is the SMILES notation for 2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate?
The canonical SMILES for 2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate is C=C(C)COC(=O)CCN(Cc1ccccc1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1.
What is the InChIKey of 2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate?
The InChIKey is HFMUQDOAHZEEEC-ULIFNZDWSA-N. The full InChI is InChI=1S/C29H28N6O5/c1-20(2)19-40-29(37)13-14-34(18-22-7-5-4-6-8-22)24-9-12-27(28(16-24)31-21(3)36)33-32-26-11-10-25(35(38)39)15-23(26)17-30/h4-12,15-16H,1,13-14,18-19H2,2-3H3,(H,31,36)/b33-32+.
What are the key properties of 2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate?
2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate has a molecular weight of 540.58 g/mol, XLogP of 6.36, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate is sourced from PubChem (CID 164991005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).