[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

C20H17N3O5 — CID 55321644

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESN#CCN(C(=O)COC(=O)CN1C(=O)COc2ccccc21)c1ccccc1
InChIInChI=1S/C20H17N3O5/c21-10-11-22(15-6-2-1-3-7-15)18(24)14-28-20(26)12-23-16-8-4-5-9-17(16)27-13-19(23)25/h1-9H,11-14H2
InChIKeyLAAQMLTVVGGFDX-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.51
Rot. Bonds6

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 55321644) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID55321644
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESN#CCN(C(=O)COC(=O)CN1C(=O)COc2ccccc21)c1ccccc1
InChIInChI=1S/C20H17N3O5/c21-10-11-22(15-6-2-1-3-7-15)18(24)14-28-20(26)12-23-16-8-4-5-9-17(16)27-13-19(23)25/h1-9H,11-14H2
InChIKeyLAAQMLTVVGGFDX-UHFFFAOYSA-N
XLogP1.51
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

[2-[3-chloro-N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321707
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645106
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55479458
(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 9095434
[2-(4-acetamidophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321740
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55401857
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 7958845
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728134
2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886672
2-[methyl-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 119137153
naphthalen-1-yl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886676
2-(3-oxo-1,4-benzoxazin-4-yl)-N-phenylmethoxyacetamide
CID 51072486

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 55321644) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is N#CCN(C(=O)COC(=O)CN1C(=O)COc2ccccc21)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is LAAQMLTVVGGFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c21-10-11-22(15-6-2-1-3-7-15)18(24)14-28-20(26)12-23-16-8-4-5-9-17(16)27-13-19(23)25/h1-9H,11-14H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 379.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 55321644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).