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

HCID 11627749

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 211915-84-3
Standard SMILES: CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1
InChIKey: OZBOESGNDSVMDK-UHFFFAOYSA-N
Molecular formula: C27H26N6O3
Average molar mass: 482.5 g/mol
Monoisotopic mass: 482.20663871

Names & identifiers

Preferred name: Ethyl 3-(((2-(((4-cyanophenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionate
IUPAC: ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
English name: 3-[[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic acid ethyl ester
Molecular formula: C27H26N6O3
Molecular weight: 482.53

Names & synonyms

211915-84-3B24J67PN4TEthyl 3-[[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionateEthyl 3-(((2-(((4-cyanophenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionateRefChem:1084833Ethyl 3-(2-(((4-cyanophenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate3-[[[2-[[(4-CYANOPHENYL)AMINO]METHYL]-1-METHYL-1H-BENZIMIDAZOL-5-YL]CARBONYL]PYRIDIN-2-YLAMINO]PROPIONIC ACID ETHYL ESTERDabigatran impurity Iethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoateDeacetamidine cyano dabigatran ethyl esterMFCD09833627C27H26N6O3

Show more names

Ethyl 3-({2-[(4-cyano-phenylamino)methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}pyridin-2-ylamino)propionateEthyl 3-(2-(((4-cyanophenyl) amino) methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole -5-carboxamido) propanoate oxalateDB-6route 1 N-3 intermediate-1-methyl-N-(pyridin-2-yl)Ethyl 3-(2-(((4-cyanophenyl)Dabigatran Impurity 3 (DABRC-03)Dabigatran Etexilate Intermediate 3

Dabigatran Impurity 26Ethyl 3-[[2-[(4-Cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoateOZBOESGNDSVMDK-UHFFFAOYSA-NEthyl 3-[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido]propanoatess-Alanine, N-[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester; 1-Methyl-2-[((4-cyanophenyl)amino)methyl]-benzimidazole-5-carboxamide N-(2-pyridyl)-N-(2-(ethoxycarbonyl)ethyl); Deacetamidine Cyano Dabigatran Ethyl EsterDabigatran Intermediate 3SCHEMBL505917Dabigatran Etexilate Impurity P

Database identifiers

CAS: 211915-84-3
PubChem CID: 11627749
DTXSID: DTXSID90469667
UNII: B24J67PN4T
Nikkaji: J3.183.849E

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 113 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 10
Heavy atoms: 36
Formal charge: 0
Complexity: 792

Physicochemical properties

Melting point: 149 · 149-151°C
Boiling point: 756.4 · 756.4±60.0 °C(Predicted)
Density: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: DMSO (Slightly, Sonicated), Methanol (Very Slightly, Sonicated)
pka: 4.21 · 4.21±0.10(Predicted)
form: Solid
color: White to Pale Beige
InChIKey: OZBOESGNDSVMDK-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CCN(C(C1=CC=C2N(C)C(CNC3=CC=C(C#N)C=C3)=NC2=C1)=O)C1=NC=CC=C1
FDA UNII: 24 J67PN4T · B24J67PN4T
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501