1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

C121H126ClF9N18O27 — CID 161340756

About 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (PubChem CID 161340756) has the molecular formula C121H126ClF9N18O27 and a molecular weight of 2470.87 g/mol. Its IUPAC name is 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
• PubChem CID: 161340756
• Molecular Formula: C121H126ClF9N18O27
• Molecular Weight: 2470.87 g/mol
• Exact Mass: 2468.86
• IUPAC Name: 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
• SMILES: CC(=O)c1ccc2c(c1)nc(N)n2CC1CCOC1.CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1CCOC1.CCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1CCOC1.CCc1ccc(CCC2CCOC2)c(N)c1.CCc1ccc(CCC2CCOC2)c([N+](=O)[O-])c1.CCc1ccc(Cl)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1CCOC1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C25H25F3N4O4.C22H19F3N4O4.C21H17F3N4O5.C14H17N3O2.C14H19NO3.C14H21NO.C8H8ClNO2.3CO2/c1-2-3-4-21(33)16-5-8-20-19(11-16)29-23(32(20)13-15-9-10-34-14-15)31-24-30-18-7-6-17(12-22(18)35-24)36-25(26,27)28;1-12(30)14-2-5-18-17(8-14)26-20(29(18)10-13-6-7-31-11-13)28-21-27-16-4-3-15(9-19(16)32-21)33-22(23,24)25;22-21(23,24)33-13-2-3-14-17(8-13)32-20(26-14)27-19-25-15-7-12(18(29)30)1-4-16(15)28(19)9-11-5-6-31-10-11;1-9(18)11-2-3-13-12(6-11)16-14(15)17(13)7-10-4-5-19-8-10;1-2-11-3-5-13(14(9-11)15(16)17)6-4-12-7-8-18-10-12;1-2-11-3-5-13(14(15)9-11)6-4-12-7-8-16-10-12;1-2-6-3-4-7(9)8(5-6)10(11)12;3*2-1-3/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,29,30,31);2-5,8-9,13H,6-7,10-11H2,1H3,(H,26,27,28);1-4,7-8,11H,5-6,9-10H2,(H,29,30)(H,25,26,27);2-3,6,10H,4-5,7-8H2,1H3,(H2,15,16);3,5,9,12H,2,4,6-8,10H2,1H3;3,5,9,12H,2,4,6-8,10,15H2,1H3;3-5H,2H2,1H3
• InChIKey: VMQBIKQATUKISK-UHFFFAOYSA-N
• XLogP: 24.69
• TPSA: 597.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 35
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2470.87
LogP ≤ 5	24.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?

The IUPAC name of 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (CID 161340756) is 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.

What is the SMILES notation for 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?

The canonical SMILES for 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is CC(=O)c1ccc2c(c1)nc(N)n2CC1CCOC1.CC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1CCOC1.CCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1CCOC1.CCc1ccc(CCC2CCOC2)c(N)c1.CCc1ccc(CCC2CCOC2)c([N+](=O)[O-])c1.CCc1ccc(Cl)c([N+](=O)[O-])c1.O=C(O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC1CCOC1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?

The InChIKey is VMQBIKQATUKISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4.C22H19F3N4O4.C21H17F3N4O5.C14H17N3O2.C14H19NO3.C14H21NO.C8H8ClNO2.3CO2/c1-2-3-4-21(33)16-5-8-20-19(11-16)29-23(32(20)13-15-9-10-34-14-15)31-24-30-18-7-6-17(12-22(18)35-24)36-25(26,27)28;1-12(30)14-2-5-18-17(8-14)26-20(29(18)10-13-6-7-31-11-13)28-21-27-16-4-3-15(9-19(16)32-21)33-22(23,24)25;22-21(23,24)33-13-2-3-14-17(8-13)32-20(26-14)27-19-25-15-7-12(18(29)30)1-4-16(15)28(19)9-11-5-6-31-10-11;1-9(18)11-2-3-13-12(6-11)16-14(15)17(13)7-10-4-5-19-8-10;1-2-11-3-5-13(14(9-11)15(16)17)6-4-12-7-8-18-10-12;1-2-11-3-5-13(14(15)9-11)6-4-12-7-8-16-10-12;1-2-6-3-4-7(9)8(5-6)10(11)12;3*2-1-3/h5-8,11-12,15H,2-4,9-10,13-14H2,1H3,(H,29,30,31);2-5,8-9,13H,6-7,10-11H2,1H3,(H,26,27,28);1-4,7-8,11H,5-6,9-10H2,(H,29,30)(H,25,26,27);2-3,6,10H,4-5,7-8H2,1H3,(H2,15,16);3,5,9,12H,2,4,6-8,10H2,1H3;3,5,9,12H,2,4,6-8,10,15H2,1H3;3-5H,2H2,1H3;;;.

What are the key properties of 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?

1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one has a molecular weight of 2470.87 g/mol, XLogP of 24.69, 35 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-1-(oxolan-3-ylmethyl)benzimidazol-5-yl]ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;3-[2-(4-ethyl-2-nitrophenyl)ethyl]oxolane;5-ethyl-2-[2-(oxolan-3-yl)ethyl]aniline;1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-(oxolan-3-ylmethyl)-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is sourced from PubChem (CID 161340756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).