carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate

C91H108ClF6N21O20 — CID 162171888

About carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate

carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate (PubChem CID 162171888) has the molecular formula C91H108ClF6N21O20 and a molecular weight of 1965.43 g/mol. Its IUPAC name is carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate
• PubChem CID: 162171888
• Molecular Formula: C91H108ClF6N21O20
• Molecular Weight: 1965.43 g/mol
• Exact Mass: 1963.77
• IUPAC Name: carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate
• SMILES: CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(NCCN(C)C)c(N)c1.CCOC(=O)c1ccc(NCCN(C)C)c([N+](=O)[O-])c1.CCOC(=O)c1ccc2c(c1)nc(N)n2CCN(C)C.CCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CCN(C)C.CN(C)CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2ccccc21.O=C=O
• InChI: InChI=1S/C22H22F3N5O4.C19H18F3N5O2.C14H20N4O2.C13H19N3O4.C13H21N3O2.C9H8ClNO4.CO2/c1-4-32-19(31)13-5-8-17-16(11-13)26-20(30(17)10-9-29(2)3)28-21-27-15-7-6-14(12-18(15)33-21)34-22(23,24)25;1-26(2)9-10-27-15-6-4-3-5-13(15)23-17(27)25-18-24-14-8-7-12(11-16(14)28-18)29-19(20,21)22;1-4-20-13(19)10-5-6-12-11(9-10)16-14(15)18(12)8-7-17(2)3;1-4-20-13(17)10-5-6-11(12(9-10)16(18)19)14-7-8-15(2)3;1-4-18-13(17)10-5-6-12(11(14)9-10)15-7-8-16(2)3;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14;2-1-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,27,28);3-8,11H,9-10H2,1-2H3,(H,23,24,25);5-6,9H,4,7-8H2,1-3H3,(H2,15,16);5-6,9,14H,4,7-8H2,1-3H3;5-6,9,15H,4,7-8,14H2,1-3H3;3-5H,2H2,1H3
• InChIKey: ZNXCIMGEXHISOC-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 492.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 35
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.43
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?

The IUPAC name of carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate (CID 162171888) is carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate.

What is the SMILES notation for carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?

The canonical SMILES for carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate is CCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.CCOC(=O)c1ccc(NCCN(C)C)c(N)c1.CCOC(=O)c1ccc(NCCN(C)C)c([N+](=O)[O-])c1.CCOC(=O)c1ccc2c(c1)nc(N)n2CCN(C)C.CCOC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3o1)n2CCN(C)C.CN(C)CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3o2)nc2ccccc21.O=C=O.

What is the InChIKey of carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?

The InChIKey is ZNXCIMGEXHISOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O4.C19H18F3N5O2.C14H20N4O2.C13H19N3O4.C13H21N3O2.C9H8ClNO4.CO2/c1-4-32-19(31)13-5-8-17-16(11-13)26-20(30(17)10-9-29(2)3)28-21-27-15-7-6-14(12-18(15)33-21)34-22(23,24)25;1-26(2)9-10-27-15-6-4-3-5-13(15)23-17(27)25-18-24-14-8-7-12(11-16(14)28-18)29-19(20,21)22;1-4-20-13(19)10-5-6-12-11(9-10)16-14(15)18(12)8-7-17(2)3;1-4-20-13(17)10-5-6-11(12(9-10)16(18)19)14-7-8-15(2)3;1-4-18-13(17)10-5-6-12(11(14)9-10)15-7-8-16(2)3;1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14;2-1-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,27,28);3-8,11H,9-10H2,1-2H3,(H,23,24,25);5-6,9H,4,7-8H2,1-3H3,(H2,15,16);5-6,9,14H,4,7-8H2,1-3H3;5-6,9,15H,4,7-8,14H2,1-3H3;3-5H,2H2,1H3;.

What are the key properties of carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate?

carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate has a molecular weight of 1965.43 g/mol, XLogP of 15.30, 35 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;N-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzoxazol-2-amine;ethyl 3-amino-4-[2-(dimethylamino)ethylamino]benzoate;ethyl 2-amino-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylate;ethyl 4-chloro-3-nitrobenzoate;ethyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate;ethyl 1-[2-(dimethylamino)ethyl]-2-[[6-(trifluoromethoxy)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 162171888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).