[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate

C14H18N4O3 — CID 61321239

IUPAC[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)NCCC#N)cc1N
InChIInChI=1S/C14H18N4O3/c1-18(2)12-5-4-10(8-11(12)16)14(20)21-9-13(19)17-7-3-6-15/h4-5,8H,3,7,9,16H2,1-2H3,(H,17,19)
InChIKeyWESHMVOQFJXKCK-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.52
Rot. Bonds6

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

[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate (PubChem CID 61321239) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
PubChem CID61321239
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)NCCC#N)cc1N
InChIInChI=1S/C14H18N4O3/c1-18(2)12-5-4-10(8-11(12)16)14(20)21-9-13(19)17-7-3-6-15/h4-5,8H,3,7,9,16H2,1-2H3,(H,17,19)
InChIKeyWESHMVOQFJXKCK-UHFFFAOYSA-N
XLogP0.52
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.52
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-(ethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61323136
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-fluorobenzoate
CID 61321672
[2-(2-cyanoethylamino)-2-oxoethyl] 4-amino-3-methoxybenzoate
CID 104784363
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate
CID 61322567
methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
CID 43380279
[2-(2-cyanoethylamino)-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 40552411
2-ethoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 61308490
2-methylpropyl 3-amino-4-(dimethylamino)benzoate
CID 61310435
2-propoxyethyl 3-amino-4-(dimethylamino)benzoate
CID 63685987
(2-oxo-2-pyrrolidin-1-ylethyl) 3-amino-4-(dimethylamino)benzoate
CID 61323137
[4-(methylamino)-4-oxobutyl] 3-amino-4-(dimethylamino)benzoate
CID 63892536
[2-(2-cyanoethylamino)-2-oxoethyl] 5-amino-2-methoxybenzoate
CID 61321955

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate?
The IUPAC name of [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate (CID 61321239) is [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate.
What is the SMILES notation for [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate?
The canonical SMILES for [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCC(=O)NCCC#N)cc1N.
What is the InChIKey of [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate?
The InChIKey is WESHMVOQFJXKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-18(2)12-5-4-10(8-11(12)16)14(20)21-9-13(19)17-7-3-6-15/h4-5,8H,3,7,9,16H2,1-2H3,(H,17,19).
What are the key properties of [2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate?
[2-(2-cyanoethylamino)-2-oxoethyl] 3-amino-4-(dimethylamino)benzoate has a molecular weight of 290.32 g/mol, XLogP of 0.52, 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] 3-amino-4-(dimethylamino)benzoate is sourced from PubChem (CID 61321239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).