[N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate

C23H20N4O2 — CID 54545057

IUPAC[N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate
SMILESCc1ccc(/N=N/c2ccc(N(CC#N)COC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H20N4O2/c1-18-7-9-20(10-8-18)25-26-21-11-13-22(14-12-21)27(16-15-24)17-29-23(28)19-5-3-2-4-6-19/h2-14H,16-17H2,1H3/b26-25+
InChIKeyPEKPBMZNIRQHLP-OCEACIFDSA-N
MW384.44 g/mol
LogP5.55
Rot. Bonds7

About [N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate

[N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate (PubChem CID 54545057) has the molecular formula C23H20N4O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is [N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate.

Molecular Properties

Compound Name[N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate
PubChem CID54545057
Molecular FormulaC23H20N4O2
Molecular Weight384.44 g/mol
Exact Mass384.16
IUPAC Name[N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate
SMILESCc1ccc(/N=N/c2ccc(N(CC#N)COC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C23H20N4O2/c1-18-7-9-20(10-8-18)25-26-21-11-13-22(14-12-21)27(16-15-24)17-29-23(28)19-5-3-2-4-6-19/h2-14H,16-17H2,1H3/b26-25+
InChIKeyPEKPBMZNIRQHLP-OCEACIFDSA-N
XLogP5.55
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.55
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': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[(4-methylphenyl)diazenyl]benzoate
CID 155439607
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
[N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate
CID 22088271
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
ethyl 3-[cyanomethyl(ethyl)amino]benzoate
CID 122156568
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
ethyl benzoate;toluene
CID 23150750
2-[N-(2-cyanoethyl)-4-[(2-cyano-3-nitrophenyl)diazenyl]anilino]ethyl benzoate
CID 57348708
[3-[(4-methylphenyl)diazenyl]phenyl]-phenylmethanone
CID 134953272
N-(2-cyanoethyl)-N-(4-methylphenyl)benzamide
CID 2429232
ethyl 2-[(4-methylphenyl)diazenyl]-3-oxo-3-phenylpropanoate
CID 54357705
tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911

Frequently Asked Questions

What is the IUPAC name of [N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate?
The IUPAC name of [N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate (CID 54545057) is [N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate.
What is the SMILES notation for [N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate?
The canonical SMILES for [N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate is Cc1ccc(/N=N/c2ccc(N(CC#N)COC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of [N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate?
The InChIKey is PEKPBMZNIRQHLP-OCEACIFDSA-N. The full InChI is InChI=1S/C23H20N4O2/c1-18-7-9-20(10-8-18)25-26-21-11-13-22(14-12-21)27(16-15-24)17-29-23(28)19-5-3-2-4-6-19/h2-14H,16-17H2,1H3/b26-25+.
What are the key properties of [N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate?
[N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate has a molecular weight of 384.44 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate is sourced from PubChem (CID 54545057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).