[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate

C13H15N3O4 — CID 104784363

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCC#N)ccc1N
InChIInChI=1S/C13H15N3O4/c1-19-11-7-9(3-4-10(11)15)13(18)20-8-12(17)16-6-2-5-14/h3-4,7H,2,6,8,15H2,1H3,(H,16,17)
InChIKeyPXUZDSBGMIHZLC-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.46
Rot. Bonds6

About [2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate

[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate (PubChem CID 104784363) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
PubChem CID104784363
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NCCC#N)ccc1N
InChIInChI=1S/C13H15N3O4/c1-19-11-7-9(3-4-10(11)15)13(18)20-8-12(17)16-6-2-5-14/h3-4,7H,2,6,8,15H2,1H3,(H,16,17)
InChIKeyPXUZDSBGMIHZLC-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

methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
CID 43380279
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61321672
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61321239
[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321955
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(2-chlorophenyl)methoxy]-3-methoxybenzoate
CID 42984687
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706
[2-(2-cyanoethylamino)-2-oxoethyl] 2-amino-6-ethoxybenzoate
CID 81396527
[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414455
methyl 4-amino-3-methoxybenzoate
CID 602411
[2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 40552411
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate (CID 104784363) is [2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NCCC#N)ccc1N.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate?
The InChIKey is PXUZDSBGMIHZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-19-11-7-9(3-4-10(11)15)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] 4-amino-3-methoxybenzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-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] 4-amino-3-methoxybenzoate is sourced from PubChem (CID 104784363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).