methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate

C17H15N3O4 — CID 118227640

IUPACmethyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N(N)c2cccc(C#N)c2)c1
InChIInChI=1S/C17H15N3O4/c1-23-17(22)13-5-3-7-15(9-13)24-11-16(21)20(19)14-6-2-4-12(8-14)10-18/h2-9H,11,19H2,1H3
InChIKeyAOWRAEKJCHUYNB-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.63
Rot. Bonds5

About methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate

methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate (PubChem CID 118227640) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate
PubChem CID118227640
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Namemethyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N(N)c2cccc(C#N)c2)c1
InChIInChI=1S/C17H15N3O4/c1-23-17(22)13-5-3-7-15(9-13)24-11-16(21)20(19)14-6-2-4-12(8-14)10-18/h2-9H,11,19H2,1H3
InChIKeyAOWRAEKJCHUYNB-UHFFFAOYSA-N
XLogP1.63
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2591381
methyl 3-ethoxybenzoate
CID 3267781
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
methyl 4-amino-3-(3-cyano-N-methylanilino)benzoate
CID 82776313
methyl 2-(N-amino-3-cyanoanilino)acetate
CID 54460083
2-amino-N-[3-[2-(3-cyano-N-methylanilino)-2-oxoethoxy]phenyl]-N-[2-(N-methylanilino)-2-oxoethyl]acetamide
CID 70260072
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626294
methyl 3-(3-cyanophenoxy)-2,2-dimethylpropanoate
CID 79622779
N-benzyl-2-(3-cyanophenoxy)-N-ethylacetamide
CID 7964477
[2-oxo-2-(2-phenoxyethylamino)ethyl] 3-cyanobenzoate
CID 18193603

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate (CID 118227640) is methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate is COC(=O)c1cccc(OCC(=O)N(N)c2cccc(C#N)c2)c1.
What is the InChIKey of methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate?
The InChIKey is AOWRAEKJCHUYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-23-17(22)13-5-3-7-15(9-13)24-11-16(21)20(19)14-6-2-4-12(8-14)10-18/h2-9H,11,19H2,1H3.
What are the key properties of methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate?
methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate has a molecular weight of 325.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(N-amino-3-cyanoanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 118227640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).