1-(2-amino-1-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

C103H102ClF9N18O21 — CID 158334668

About 1-(2-amino-1-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one

1-(2-amino-1-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (PubChem CID 158334668) has the molecular formula C103H102ClF9N18O21 and a molecular weight of 2134.49 g/mol. Its IUPAC name is 1-(2-amino-1-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-(2-amino-1-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
• PubChem CID: 158334668
• Molecular Formula: C103H102ClF9N18O21
• Molecular Weight: 2134.49 g/mol
• Exact Mass: 2132.70
• IUPAC Name: 1-(2-amino-1-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
• SMILES: CCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC.CCCc1ccc(CC)cc1N.CCCc1ccc(CC)cc1[N+](=O)[O-].CCc1ccc(Cl)c([N+](=O)[O-])c1.CCn1c(N)nc2cc(C(C)=O)ccc21.CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(C)=O)ccc21.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C22H21F3N4O3.C19H15F3N4O3.C18H13F3N4O4.C11H13N3O.C11H15NO2.C11H17N.C8H8ClNO2.3CO2/c1-3-5-6-18(30)13-7-10-17-16(11-13)26-20(29(17)4-2)28-21-27-15-9-8-14(12-19(15)31-21)32-22(23,24)25;1-3-26-15-7-4-11(10(2)27)8-14(15)23-17(26)25-18-24-13-6-5-12(9-16(13)28-18)29-19(20,21)22;1-2-25-13-6-3-9(15(26)27)7-12(13)22-16(25)24-17-23-11-5-4-10(8-14(11)28-17)29-18(19,20)21;1-3-14-10-5-4-8(7(2)15)6-9(10)13-11(14)12;1-3-5-10-7-6-9(4-2)8-11(10)12(13)14;1-3-5-10-7-6-9(4-2)8-11(10)12;1-2-6-3-4-7(9)8(5-6)10(11)12;3*2-1-3/h7-12H,3-6H2,1-2H3,(H,26,27,28);4-9H,3H2,1-2H3,(H,23,24,25);3-8H,2H2,1H3,(H,26,27)(H,22,23,24);4-6H,3H2,1-2H3,(H2,12,13);6-8H,3-5H2,1-2H3;6-8H,3-5,12H2,1-2H3;3-5H,2H2,1H3
• InChIKey: GQKXTJWMBDZBIH-UHFFFAOYSA-N
• XLogP: 24.59
• TPSA: 542.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2134.49
LogP ≤ 5	24.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

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-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?

The IUPAC name of 1-(2-amino-1-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (CID 158334668) is 1-(2-amino-1-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-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-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?

The canonical SMILES for 1-(2-amino-1-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is CCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CC.CCCc1ccc(CC)cc1N.CCCc1ccc(CC)cc1[N+](=O)[O-].CCc1ccc(Cl)c([N+](=O)[O-])c1.CCn1c(N)nc2cc(C(C)=O)ccc21.CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(=O)O)ccc21.CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2cc(C(C)=O)ccc21.O=C=O.O=C=O.O=C=O.

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

The InChIKey is GQKXTJWMBDZBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3.C19H15F3N4O3.C18H13F3N4O4.C11H13N3O.C11H15NO2.C11H17N.C8H8ClNO2.3CO2/c1-3-5-6-18(30)13-7-10-17-16(11-13)26-20(29(17)4-2)28-21-27-15-9-8-14(12-19(15)31-21)32-22(23,24)25;1-3-26-15-7-4-11(10(2)27)8-14(15)23-17(26)25-18-24-13-6-5-12(9-16(13)28-18)29-19(20,21)22;1-2-25-13-6-3-9(15(26)27)7-12(13)22-16(25)24-17-23-11-5-4-10(8-14(11)28-17)29-18(19,20)21;1-3-14-10-5-4-8(7(2)15)6-9(10)13-11(14)12;1-3-5-10-7-6-9(4-2)8-11(10)12(13)14;1-3-5-10-7-6-9(4-2)8-11(10)12;1-2-6-3-4-7(9)8(5-6)10(11)12;3*2-1-3/h7-12H,3-6H2,1-2H3,(H,26,27,28);4-9H,3H2,1-2H3,(H,23,24,25);3-8H,2H2,1H3,(H,26,27)(H,22,23,24);4-6H,3H2,1-2H3,(H2,12,13);6-8H,3-5H2,1-2H3;6-8H,3-5,12H2,1-2H3;3-5H,2H2,1H3;;;.

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

1-(2-amino-1-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one has a molecular weight of 2134.49 g/mol, XLogP of 24.59, 29 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-1-ethylbenzimidazol-5-yl)ethanone;tris(carbon dioxide);1-chloro-4-ethyl-2-nitrobenzene;4-ethyl-2-nitro-1-propylbenzene;5-ethyl-2-propylaniline;1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylic acid;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]ethanone;1-[1-ethyl-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is sourced from PubChem (CID 158334668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).