[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate

C13H15N3O4 — CID 61321955

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
SMILESCOc1ccc(N)cc1C(=O)OCC(=O)NCCC#N
InChIInChI=1S/C13H15N3O4/c1-19-11-4-3-9(15)7-10(11)13(18)20-8-12(17)16-6-2-5-14/h3-4,7H,2,6,8,15H2,1H3,(H,16,17)
InChIKeyWJZLDPIKZFWBJT-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.46
Rot. Bonds6

About [2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate (PubChem CID 61321955) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
PubChem CID61321955
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
SMILESCOc1ccc(N)cc1C(=O)OCC(=O)NCCC#N
InChIInChI=1S/C13H15N3O4/c1-19-11-4-3-9(15)7-10(11)13(18)20-8-12(17)16-6-2-5-14/h3-4,7H,2,6,8,15H2,1H3,(H,16,17)
InChIKeyWJZLDPIKZFWBJT-UHFFFAOYSA-N
XLogP0.46
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.46
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-oxo-2-(propylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61321954
[2-(cyclopropylmethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321763
[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
CID 104784363
(2-methoxy-2-oxoethyl) 5-amino-2-methoxybenzoate
CID 61323469
[2-(cyclopropylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321191
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-amino-2-methoxybenzoate
CID 61489769
[2-(cyclopentylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321950
2-(4-amino-2-methoxyphenoxy)-N-(cyanomethyl)acetamide
CID 62109940
ethyl 5-amino-2-methoxybenzoate
CID 22180184
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
CID 43380279
[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414455

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate (CID 61321955) is [2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate is COc1ccc(N)cc1C(=O)OCC(=O)NCCC#N.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate?
The InChIKey is WJZLDPIKZFWBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-19-11-4-3-9(15)7-10(11)13(18)20-8-12(17)16-6-2-5-14/h3-4,7H,2,6,8,15H2,1H3,(H,16,17).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate has a molecular weight of 277.28 g/mol, XLogP of 0.46, 6 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] 5-amino-2-methoxybenzoate is sourced from PubChem (CID 61321955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).