ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate

C15H20N2O4 — CID 88685783

IUPACethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)ON(CCC#N)c1ccccc1
InChIInChI=1S/C15H20N2O4/c1-3-19-14(18)15(20-4-2)21-17(12-8-11-16)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,12H2,1-2H3
InChIKeyMNUZQPYHQAZHKI-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.26
Rot. Bonds9

About ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate

ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate (PubChem CID 88685783) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate.

Molecular Properties

Compound Nameethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate
PubChem CID88685783
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)ON(CCC#N)c1ccccc1
InChIInChI=1S/C15H20N2O4/c1-3-19-14(18)15(20-4-2)21-17(12-8-11-16)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,12H2,1-2H3
InChIKeyMNUZQPYHQAZHKI-UHFFFAOYSA-N
XLogP2.26
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[N-(3,3-diethoxypropyl)anilino]propanenitrile
CID 63628601
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
2-(aminomethyl)-N-(2-cyanoethyl)-N-phenylpentanamide
CID 65225792
N-(2-cyanoethyl)-N-phenyloctanamide
CID 43085178
N-benzyl-N-(2-cyanoethyl)butanamide
CID 43911640
ethyl 2-cyano-3-oxo-3-phenylpropanoate
CID 3613418
N-(2-cyanoethyl)-2-ethoxy-N-phenylbenzamide
CID 24694454
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966058
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
N-(2-cyanoethyl)-3-(N-ethylanilino)-N-methylpropanamide
CID 43288757
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
2-[N-(2-cyanoethyl)anilino]acetohydrazide
CID 63570453

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate?
The IUPAC name of ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate (CID 88685783) is ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate.
What is the SMILES notation for ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate?
The canonical SMILES for ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate is CCOC(=O)C(OCC)ON(CCC#N)c1ccccc1.
What is the InChIKey of ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate?
The InChIKey is MNUZQPYHQAZHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-19-14(18)15(20-4-2)21-17(12-8-11-16)13-9-6-5-7-10-13/h5-7,9-10,15H,3-4,8,12H2,1-2H3.
What are the key properties of ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate?
ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate has a molecular weight of 292.34 g/mol, XLogP of 2.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-(2-cyanoethyl)anilino]oxy-2-ethoxyacetate is sourced from PubChem (CID 88685783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).