AG006YRK

211915-84-3 | Ethyl 3-(2-(((4-cyanophenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate

AG006YRK

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CAS Number	211915-84-3
Catalog Number	AG006YRK(AGN-PC-0QXRXM)
Chemical Name	Ethyl 3-(2-(((4-cyanophenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate
IUPAC Name	ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
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
InChI Key	OZBOESGNDSVMDK-UHFFFAOYSA-N
MDL Number	MFCD09833627
Molecular Formula	C27H26N6O3
Molecular Weight	482.5337
SMILES	O=C(OCC)CCN(C1=NC=CC=C1)C(C2=CC=C3N(C)C(CNC4=CC=C(C#N)C=C4)=NC3=C2)=O
Synonyms	211915-84-3, Ethyl 3-(2-(((4-cyanophenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate, 3-[[[2-[[(4-CYANOPHENYL)AMINO]METHYL]-1-METHYL-1H-BENZIMIDAZOL-5-YL]CARBONYL]PYRIDIN-2-YLAMINO]PROPIONIC ACID ETHYL ESTER, Ethyl 3-(2-((4-cyanophenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanoate, AK-88839, ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate, Q-102528, C27H28N6O3, OZBOESGNDSVMDK-UHFFFAOYSA-N, 3-((2-[(4-Cyano-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl)-pyridin-2-yl-amino)-propionic acid ethyl ester, 3-({2-[(4-Cyano-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl}-pyridin-2-yl-amino)-propionic acid ethyl ester, Ethyl 3-(2-((4-cyanophenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido, PubChem19099, Dabigatran Intermediate 3, SCHEMBL505917, CTK8B6593, OZBOESGNDSVMDK-UHFFFAOYSA-, DTXSID90469667, BCP27981, CS-M2456, AN-463, ANW-53718, MFCD22574205, ZINC22011578, [d]imidazole-5-carboxamido)propanoate, AKOS015891389, AC-7905, ACN-025212, QC-8966, RL02611, 3-({2-[(4-cyano-phenylamino)-methyl]-1-methyl-1H-benzoimidazole-5-carbonyl]pyridin-2-ylamino)propion, AJ-80481, DS-18531, SC-44646, AB0028925, AX8226867, DB-003914, ST2406907, TC-142463, 4CH-018316, A4584, FT-0687614, X1038, 915C843, I01-9351, 3-[[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-, ethyl 3-(2-(((4-cyanophenyl)amino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo, 1-methyl-2-[N-(4-cyanophenyl)-aminomethyl]-benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)-amide, 1-methyl-2-[N-(4-cyanophenyl)aminomethyl]benzimidazol-5-yl-carboxylic acid-N-(2-pyridyl)-N-(2-ethoxycarbonylethyl)amide, 3-[[[2-[[(4-Cyanophenyl) amino]methyl] -1-methyl- 1H- benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic acid ethyl ester, 3-[[[2-[[(4-cyanophenyl) amino]methyl]-1-methyl-1h-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]propionic acid ethyl ester, 3-[[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]pyridin-2-ylamino]Propanoic acid ethyl ester, ethyl 3-[[2-[(4-cyanoanilino)methyl]-1-methyl-benzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoate, Ethyl 3-[[2-[(4-Cyanoanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-(2-pyridyl)amino]propanoate, ethyl 3-{[(2-{[(4-cyanophenyl)amino]methyl}-1-methyl-1H-benzimidazol-5-yl)carbonyl](pyridin-2-yl)amino}propanoate, Ethyl N-{2-[(4-cyanoanilino)methyl]-1-methyl-1H-benzimidazole-5-carbonyl}-N-pyridin-2-yl-beta-alaninate, InChI=1/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, N-(2-Pyridyl)-N-(3-oxo-3-ethoxypropyl)-1-methyl-2-(4-cyanoanilinomethyl)-1H-benzoimidazole-5-carboxamide, N-[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-beta-Alanine ethyl ester, CB11794, CID11627749, CID 11627749, 1251023-37-6, 3-[[[2-[[(4-Cyanophenyl)amino]methyl]-1-methyl-1H-benzimid azol-5-yl]carbonyl]pyridin-2-ylamino]propionic acid ethyl ester, Dabigatran intermediate;Alanine, N-[[2-[[(4-cyanophenyl)amino]methyl]-1-methyl-1H-benzimidazol-5-yl]carbonyl]-N-2-pyridinyl-, ethyl ester,

Complexity	792
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	482.207g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	482.544g/mol
Monoisotopic Mass	482.207g/mol
Rotatable Bond Count	10
Topological Polar Surface Area	113A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

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