ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid

C96H93F9N28O15S — CID 164980477

About ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid

ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid (PubChem CID 164980477) has the molecular formula C96H93F9N28O15S and a molecular weight of 2082.03 g/mol. Its IUPAC name is ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
• PubChem CID: 164980477
• Molecular Formula: C96H93F9N28O15S
• Molecular Weight: 2082.03 g/mol
• Exact Mass: 2080.70
• IUPAC Name: ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
• SMILES: CCOC(=O)c1ccc2c(c1)nc(N)n2C.CCOC(=O)c1ccc2c(c1)nc(NC(=S)n1ccnc1)n2C.CCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2C.COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2C.Cc1ccc(N)c(N)c1.Cc1ccc([N+](=O)[O-])c(N)c1.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C20H19F3N6O3.C19H16F3N5O3.C17H12F3N5O3.C15H15N5O2S.C11H13N3O2.C7H8N2O2.C7H10N2/c1-29-16-6-3-11(17(30)24-7-8-31-2)9-15(16)27-19(29)28-18-25-13-5-4-12(10-14(13)26-18)32-20(21,22)23;1-3-29-16(28)10-4-7-15-14(8-10)25-18(27(15)2)26-17-23-12-6-5-11(9-13(12)24-17)30-19(20,21)22;1-25-13-5-2-8(14(26)27)6-12(13)23-16(25)24-15-21-10-4-3-9(7-11(10)22-15)28-17(18,19)20;1-3-22-13(21)10-4-5-12-11(8-10)17-14(19(12)2)18-15(23)20-7-6-16-9-20;1-3-16-10(15)7-4-5-9-8(6-7)13-11(12)14(9)2;1-5-2-3-7(9(10)11)6(8)4-5;1-5-2-3-6(8)7(9)4-5/h3-6,9-10H,7-8H2,1-2H3,(H,24,30)(H2,25,26,27,28);4-9H,3H2,1-2H3,(H2,23,24,25,26);2-7H,1H3,(H,26,27)(H2,21,22,23,24);4-9H,3H2,1-2H3,(H,17,18,23);4-6H,3H2,1-2H3,(H2,12,13);2-4H,8H2,1H3;2-4H,8-9H2,1H3
• InChIKey: FKFQGGYDKONJMA-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 570.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 22
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2082.03
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

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 ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The IUPAC name of ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid (CID 164980477) is ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid.

What is the SMILES notation for ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The canonical SMILES for ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid is CCOC(=O)c1ccc2c(c1)nc(N)n2C.CCOC(=O)c1ccc2c(c1)nc(NC(=S)n1ccnc1)n2C.CCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2C.COCCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3[nH]1)n2C.Cc1ccc(N)c(N)c1.Cc1ccc([N+](=O)[O-])c(N)c1.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3[nH]2)nc2cc(C(=O)O)ccc21.

What is the InChIKey of ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?

The InChIKey is FKFQGGYDKONJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O3.C19H16F3N5O3.C17H12F3N5O3.C15H15N5O2S.C11H13N3O2.C7H8N2O2.C7H10N2/c1-29-16-6-3-11(17(30)24-7-8-31-2)9-15(16)27-19(29)28-18-25-13-5-4-12(10-14(13)26-18)32-20(21,22)23;1-3-29-16(28)10-4-7-15-14(8-10)25-18(27(15)2)26-17-23-12-6-5-11(9-13(12)24-17)30-19(20,21)22;1-25-13-5-2-8(14(26)27)6-12(13)23-16(25)24-15-21-10-4-3-9(7-11(10)22-15)28-17(18,19)20;1-3-22-13(21)10-4-5-12-11(8-10)17-14(19(12)2)18-15(23)20-7-6-16-9-20;1-3-16-10(15)7-4-5-9-8(6-7)13-11(12)14(9)2;1-5-2-3-7(9(10)11)6(8)4-5;1-5-2-3-6(8)7(9)4-5/h3-6,9-10H,7-8H2,1-2H3,(H,24,30)(H2,25,26,27,28);4-9H,3H2,1-2H3,(H2,23,24,25,26);2-7H,1H3,(H,26,27)(H2,21,22,23,24);4-9H,3H2,1-2H3,(H,17,18,23);4-6H,3H2,1-2H3,(H2,12,13);2-4H,8H2,1H3;2-4H,8-9H2,1H3.

What are the key properties of ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid?

ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 2082.03 g/mol, XLogP of 17.70, 22 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-1-methylbenzimidazole-5-carboxylate;ethyl 2-(imidazole-1-carbothioylamino)-1-methylbenzimidazole-5-carboxylate;ethyl 1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylate;N-(2-methoxyethyl)-1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxamide;4-methylbenzene-1,2-diamine;5-methyl-2-nitroaniline;1-methyl-2-[[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164980477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).