chempirical

N-[3-Amino-4-(methylamino)benzoyl]-N-2-pyridinyl-β-alanine ethyl ester

C18H22N4O3CAS 212322-56-0342.40 g/mol

Open in Covalent MOL file
OONONHNH2N
AmideEsterPrimary amineSecondary amine

Properties

Molecular formula
C18H22N4O3
Molar mass
342.40 g/mol
Exact mass
342.1692 Da
logP
2.31Crippen estimate
Polar surface area
97.5 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
7

Identifiers

CAS number
212322-56-0
SMILES
CCOC(=O)CCN(C(=O)c1ccc(NC)c(N)c1)c1ccccn1
InChIKey
PCPATNZTKBOKOY-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N4O3/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13/h4-8,10,12,20H,3,9,11,19H2,1-2H3

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Names and synonyms

5 names
  • β-Alanine, N-[3-amino-4-(methylamino)benzoyl]-N-2-pyridinyl-, ethyl ester
  • Ethyl 3-[(3-amino-4-methylaminobenzoyl)-(pyridin-2-yl)-amino]propanoate
  • Ethyl 3-[3-amino-4-(methylamino)-N-(pyridin-2-yl)benzoylamino]propanoate
  • Ethyl 3-[[3-amino-4-(methylamino)benzoyl](pyridin-2-yl)amino]propionate
  • 3-[(3-Amino-4-methylamino-benzoyl)-pyridin-2-yl-amino]-propionic acid ethyl ester

Work with N-[3-Amino-4-(methylamino)benzoyl]-N-2-pyridinyl-β-alanine ethyl ester

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dabigatran etexilate211915-06-946 % similar Dabigatran etexilate mesylate872728-81-942 % similar N-2-Pyridinyl-β-alanine ethyl ester103041-38-941 % similar Dabigatran211914-51-140 % similar Ethyl 3-phenylpropanoate2021-28-535 % similar N-(Phenylmethyl)-β-alanine ethyl ester23583-21-334 % similar 1,5-Diethyl N-[4-(methylamino)benzoyl]-L-glutamate2378-95-233 % similar Ethyl 2-pyridinecarboxylate2524-52-932 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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