1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid

C103H113ClF6N22O25S — CID 176531861

About 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid

1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 176531861) has the molecular formula C103H113ClF6N22O25S and a molecular weight of 2240.67 g/mol. Its IUPAC name is 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
• PubChem CID: 176531861
• Molecular Formula: C103H113ClF6N22O25S
• Molecular Weight: 2240.67 g/mol
• Exact Mass: 2238.76
• IUPAC Name: 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
• SMILES: CCOC(=O)c1ccc(NCCOC)c(N)c1.CCOC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1.CCOC(=O)c1ccc2c(c1)nc(Cc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2CCOC.CCOC(=O)c1ccc2c(c1)nc(NC(=S)n1ccnc1)n2CCOC.CCc1ccc(Cl)c([N+](=O)[O-])c1.COCCn1c(N)nc2cc(C(C)=O)ccc21.COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(=O)O)ccc21.O=C=O
• InChI: InChI=1S/C22H21F3N4O4.C19H16F3N5O4.C17H19N5O3S.C12H15N3O2.C12H16N2O5.C12H18N2O3.C8H8ClNO2.CO2/c1-3-32-21(30)13-4-7-18-17(10-13)28-20(29(18)8-9-31-2)12-19-26-15-6-5-14(11-16(15)27-19)33-22(23,24)25;1-30-7-6-27-15-5-2-10(16(28)29)8-14(15)25-18(27)26-17-23-12-4-3-11(9-13(12)24-17)31-19(20,21)22;1-3-25-15(23)12-4-5-14-13(10-12)19-16(22(14)8-9-24-2)20-17(26)21-7-6-18-11-21;1-8(16)9-3-4-11-10(7-9)14-12(13)15(11)5-6-17-2;1-3-19-12(15)9-4-5-10(13-6-7-18-2)11(8-9)14(16)17;1-3-17-12(15)9-4-5-11(10(13)8-9)14-6-7-16-2;1-2-6-3-4-7(9)8(5-6)10(11)12;2-1-3/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,26,27);2-5,8-9H,6-7H2,1H3,(H,28,29)(H2,23,24,25,26);4-7,10-11H,3,8-9H2,1-2H3,(H,19,20,26);3-4,7H,5-6H2,1-2H3,(H2,13,14);4-5,8,13H,3,6-7H2,1-2H3;4-5,8,14H,3,6-7,13H2,1-2H3;3-5H,2H2,1H3
• InChIKey: KTMIJMXWCGRBJY-UHFFFAOYSA-N
• XLogP: 17.45
• TPSA: 600.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 40
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2240.67
LogP ≤ 5	17.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The IUPAC name of 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 176531861) is 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The canonical SMILES for 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid is CCOC(=O)c1ccc(NCCOC)c(N)c1.CCOC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1.CCOC(=O)c1ccc2c(c1)nc(Cc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2CCOC.CCOC(=O)c1ccc2c(c1)nc(NC(=S)n1ccnc1)n2CCOC.CCc1ccc(Cl)c([N+](=O)[O-])c1.COCCn1c(N)nc2cc(C(C)=O)ccc21.COCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(=O)O)ccc21.O=C=O.

What is the InChIKey of 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The InChIKey is KTMIJMXWCGRBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4.C19H16F3N5O4.C17H19N5O3S.C12H15N3O2.C12H16N2O5.C12H18N2O3.C8H8ClNO2.CO2/c1-3-32-21(30)13-4-7-18-17(10-13)28-20(29(18)8-9-31-2)12-19-26-15-6-5-14(11-16(15)27-19)33-22(23,24)25;1-30-7-6-27-15-5-2-10(16(28)29)8-14(15)25-18(27)26-17-23-12-4-3-11(9-13(12)24-17)31-19(20,21)22;1-3-25-15(23)12-4-5-14-13(10-12)19-16(22(14)8-9-24-2)20-17(26)21-7-6-18-11-21;1-8(16)9-3-4-11-10(7-9)14-12(13)15(11)5-6-17-2;1-3-19-12(15)9-4-5-10(13-6-7-18-2)11(8-9)14(16)17;1-3-17-12(15)9-4-5-11(10(13)8-9)14-6-7-16-2;1-2-6-3-4-7(9)8(5-6)10(11)12;2-1-3/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,26,27);2-5,8-9H,6-7H2,1H3,(H,28,29)(H2,23,24,25,26);4-7,10-11H,3,8-9H2,1-2H3,(H,19,20,26);3-4,7H,5-6H2,1-2H3,(H2,13,14);4-5,8,13H,3,6-7H2,1-2H3;4-5,8,14H,3,6-7,13H2,1-2H3;3-5H,2H2,1H3;.

What are the key properties of 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?

1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 2240.67 g/mol, XLogP of 17.45, 40 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-1-(2-methoxyethyl)benzimidazol-5-yl]ethanone;carbon dioxide;1-chloro-4-ethyl-2-nitrobenzene;ethyl 3-amino-4-(2-methoxyethylamino)benzoate;ethyl 2-(imidazole-1-carbothioylamino)-1-(2-methoxyethyl)benzimidazole-5-carboxylate;ethyl 4-(2-methoxyethylamino)-3-nitrobenzoate;ethyl 1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carboxylate;1-(2-methoxyethyl)-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 176531861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).