[2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate

C14H17N3O4 — CID 81396527

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCC(=O)NCCC#N
InChIInChI=1S/C14H17N3O4/c1-2-20-11-6-3-5-10(16)13(11)14(19)21-9-12(18)17-8-4-7-15/h3,5-6H,2,4,8-9,16H2,1H3,(H,17,18)
InChIKeyUWKSWUSAWXNBFC-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.85
Rot. Bonds7

About [2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate (PubChem CID 81396527) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate
PubChem CID81396527
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate
SMILESCCOc1cccc(N)c1C(=O)OCC(=O)NCCC#N
InChIInChI=1S/C14H17N3O4/c1-2-20-11-6-3-5-10(16)13(11)14(19)21-9-12(18)17-8-4-7-15/h3,5-6H,2,4,8-9,16H2,1H3,(H,17,18)
InChIKeyUWKSWUSAWXNBFC-UHFFFAOYSA-N
XLogP0.85
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414455
2-[2-(aminomethyl)-6-ethoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 60879269
[2-(butylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414209
[2-(diethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate
CID 81394370
[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
CID 104784363
ethyl 2-(2-cyanoethyl)-6-ethoxybenzoate
CID 134641279
[2-oxo-2-(propylamino)ethyl] 2-amino-6-chlorobenzoate
CID 63662564
[2-[2-[[2-(2,6-dimethoxybenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 24683584
4-methylpentan-2-yl 2-amino-6-ethoxybenzoate
CID 81414693
3,3-dimethylbutyl 2-amino-6-ethoxybenzoate
CID 81414040
2-cyano-N-[2-[[2-(2-ethoxyphenoxy)acetyl]amino]ethyl]acetamide
CID 108537298
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate (CID 81396527) is [2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate is CCOc1cccc(N)c1C(=O)OCC(=O)NCCC#N.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate?
The InChIKey is UWKSWUSAWXNBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-20-11-6-3-5-10(16)13(11)14(19)21-9-12(18)17-8-4-7-15/h3,5-6H,2,4,8-9,16H2,1H3,(H,17,18).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate has a molecular weight of 291.31 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate is sourced from PubChem (CID 81396527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).