Ethyl 3-(((2-(((4-cyanophenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionate

C₂₇H₂₆N₆O₃CAS 211915-84-3482.54 g/mol

Open in Covalent MOL file

Amide Ester Nitrile Secondary amine

Properties

Molecular formula: C₂₇H₂₆N₆O₃
Molar mass: 482.54 g/mol
Exact mass: 482.2066 Da
logP: 4.05Crippen estimate
Polar surface area: 113.1 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 9

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

211915-84-3

SMILES

CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C#N)C

InChIKey

OZBOESGNDSVMDK-UHFFFAOYSA-N

InChI

InChI=1S/C27H26N6O3/c1-3-36-26(34)13-15-33(24-6-4-5-14-29-24)27(35)20-9-12-23-22(16-20)31-25(32(23)2)18-30-21-10-7-19(17-28)8-11-21/h4-12,14,16,30H,3,13,15,18H2,1-2H3

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Names and synonyms

1 names

3-[[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic acid ethyl ester

Work with Ethyl 3-(((2-(((4-cyanophenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionate

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 ethyl ester429658-95-779 % similar Ethyl 3-(2-(((4-(((hexyloxy)carbonyl)carbamoyl)phenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzimidazole-5-carboxamido)propanoate1408238-40-371 % similar Dabigatran etexilate211915-06-969 % similar Dabigatran etexilate mesylate872728-81-963 % similar Dabigatran211914-51-161 % similar N-(3-Amino-4-(methylamino)benzoyl)-N-2-pyridinyl-beta-alanine ethyl ester212322-56-051 % similar Ethyl 5-(bis(2-hydroxyethyl)amino)-1-methyl-1H-benzimidazole-2-butanoate3543-74-640 % similar Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate3543-73-538 % similar

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

Elsewhere

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