[N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate

C19H18N4O4 — CID 22088271

IUPAC[N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate
SMILESCC(=O)OCN(COC(C)=O)c1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H18N4O4/c1-14(24)26-12-23(13-27-15(2)25)19-9-7-18(8-10-19)22-21-17-5-3-16(11-20)4-6-17/h3-10H,12-13H2,1-2H3/b22-21+
InChIKeyAEBBWBVDHSXYFX-QURGRASLSA-N
MW366.38 g/mol
LogP3.82
Rot. Bonds7

About [N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate

[N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate (PubChem CID 22088271) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is [N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate.

Molecular Properties

Compound Name[N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate
PubChem CID22088271
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name[N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate
SMILESCC(=O)OCN(COC(C)=O)c1ccc(/N=N/c2ccc(C#N)cc2)cc1
InChIInChI=1S/C19H18N4O4/c1-14(24)26-12-23(13-27-15(2)25)19-9-7-18(8-10-19)22-21-17-5-3-16(11-20)4-6-17/h3-10H,12-13H2,1-2H3/b22-21+
InChIKeyAEBBWBVDHSXYFX-QURGRASLSA-N
XLogP3.82
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tris[2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl] benzene-1,3,5-tricarboxylate
CID 102471911
2-[4-[(4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2,2-dimethylbutanoate
CID 59824310
N-[4-[[4-[(4-cyanophenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126494635
2-[[4-[(4-cyanophenyl)diazenyl]phenyl]methylamino]ethyl 2-methylprop-2-enoate
CID 87816467
[N-(cyanomethyl)-4-[(4-methylphenyl)diazenyl]anilino]methyl benzoate
CID 54545057
4-[[4-[2-(2-hydroxyethoxy)ethyl-methylamino]phenyl]diazenyl]benzonitrile
CID 101392937
2-[2-[4-[(4-cyanophenyl)diazenyl]phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 89449619
N-(4-cyanophenoxy)acetamide
CID 174609340
benzonitrile;ethyl acetate;hydrate
CID 174550045
2-[N-(2-acetyloxyethyl)-4-[[3-cyano-5-[(4-nitrophenyl)diazenyl]thiophen-2-yl]diazenyl]anilino]ethyl acetate
CID 14178295
2-[2-cyano-4-[(4-cyanophenyl)diazenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 22218978
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

Frequently Asked Questions

What is the IUPAC name of [N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate?
The IUPAC name of [N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate (CID 22088271) is [N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate.
What is the SMILES notation for [N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate?
The canonical SMILES for [N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate is CC(=O)OCN(COC(C)=O)c1ccc(/N=N/c2ccc(C#N)cc2)cc1.
What is the InChIKey of [N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate?
The InChIKey is AEBBWBVDHSXYFX-QURGRASLSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-14(24)26-12-23(13-27-15(2)25)19-9-7-18(8-10-19)22-21-17-5-3-16(11-20)4-6-17/h3-10H,12-13H2,1-2H3/b22-21+.
What are the key properties of [N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate?
[N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate has a molecular weight of 366.38 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(acetyloxymethyl)-4-[(4-cyanophenyl)diazenyl]anilino]methyl acetate is sourced from PubChem (CID 22088271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).