methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate

C17H20N4O5 — CID 54075497

IUPACmethyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CON=C(C#N)C(N)=O)c1c(C)cccc1C
InChIInChI=1S/C17H20N4O5/c1-10-6-5-7-11(2)15(10)21(12(3)17(24)25-4)14(22)9-26-20-13(8-18)16(19)23/h5-7,12H,9H2,1-4H3,(H2,19,23)
InChIKeyMJJSFOSPKVYQEB-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.58
Rot. Bonds7

About methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate

methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate (PubChem CID 54075497) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate
PubChem CID54075497
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Namemethyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C(=O)CON=C(C#N)C(N)=O)c1c(C)cccc1C
InChIInChI=1S/C17H20N4O5/c1-10-6-5-7-11(2)15(10)21(12(3)17(24)25-4)14(22)9-26-20-13(8-18)16(19)23/h5-7,12H,9H2,1-4H3,(H2,19,23)
InChIKeyMJJSFOSPKVYQEB-UHFFFAOYSA-N
XLogP0.58
TPSA135.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 87993525
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
CID 21434150
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 173363857
methyl 2-(2-ethyl-6-methyl-N-(2-phenylacetyl)anilino)propanoate
CID 71156862
methyl N-(1H-benzimidazol-2-yl)carbamate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 53463240
methyl (2S)-2-(3-hydroxy-N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 57493569
anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
CID 70355149
methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate
CID 143030431
(2,3,4,5,6-pentafluorophenyl)methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 91747601

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate (CID 54075497) is methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate is COC(=O)C(C)N(C(=O)CON=C(C#N)C(N)=O)c1c(C)cccc1C.
What is the InChIKey of methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate?
The InChIKey is MJJSFOSPKVYQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-10-6-5-7-11(2)15(10)21(12(3)17(24)25-4)14(22)9-26-20-13(8-18)16(19)23/h5-7,12H,9H2,1-4H3,(H2,19,23).
What are the key properties of methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate?
methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate has a molecular weight of 360.37 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 54075497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).