1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate

C114H134BBrN12O21 — CID 158789474

About 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate

1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate (PubChem CID 158789474) has the molecular formula C114H134BBrN12O21 and a molecular weight of 2099.10 g/mol. Its IUPAC name is 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate.

Molecular Properties

• Compound Name: 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate
• PubChem CID: 158789474
• Molecular Formula: C114H134BBrN12O21
• Molecular Weight: 2099.10 g/mol
• Exact Mass: 2096.91
• IUPAC Name: 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate
• SMILES: CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CCOC(=O)c1ccc(Oc2ncccc2Br)cc1.CCOC(=O)c1ccc(Oc2ncccc2C2=CCN(C(=O)OC(C)(C)C)CC2)cc1.CCOC(=O)c1ccc(Oc2ncccc2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.c1ccc2[nH]cnc2c1
• InChI: InChI=1S/C29H30N4O4.C24H30N2O5.C24H28N2O5.C16H28BNO4.C14H12BrNO3.C7H6N2/c1-29(2,3)37-28(35)33-17-14-19(15-18-33)22-7-6-16-30-27(22)36-21-12-10-20(11-13-21)25(34)26-31-23-8-4-5-9-24(23)32-26;2*1-5-29-22(27)18-8-10-19(11-9-18)30-21-20(7-6-14-25-21)17-12-15-26(16-13-17)23(28)31-24(2,3)4;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-18-14(17)10-5-7-11(8-6-10)19-13-12(15)4-3-9-16-13;1-2-4-7-6(3-1)8-5-9-7/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,31,32);6-11,14,17H,5,12-13,15-16H2,1-4H3;6-12,14H,5,13,15-16H2,1-4H3;8H,9-11H2,1-7H3;3-9H,2H2,1H3;1-5H,(H,8,9)
• InChIKey: ISBZGVMWONDWLD-UHFFFAOYSA-N
• XLogP: 24.90
• TPSA: 378.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2099.10
LogP ≤ 5	24.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate?

The IUPAC name of 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate (CID 158789474) is 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate.

What is the SMILES notation for 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate?

The canonical SMILES for 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC(C)(C)OC(=O)N1CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CCOC(=O)c1ccc(Oc2ncccc2Br)cc1.CCOC(=O)c1ccc(Oc2ncccc2C2=CCN(C(=O)OC(C)(C)C)CC2)cc1.CCOC(=O)c1ccc(Oc2ncccc2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.c1ccc2[nH]cnc2c1.

What is the InChIKey of 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate?

The InChIKey is ISBZGVMWONDWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4.C24H30N2O5.C24H28N2O5.C16H28BNO4.C14H12BrNO3.C7H6N2/c1-29(2,3)37-28(35)33-17-14-19(15-18-33)22-7-6-16-30-27(22)36-21-12-10-20(11-13-21)25(34)26-31-23-8-4-5-9-24(23)32-26;2*1-5-29-22(27)18-8-10-19(11-9-18)30-21-20(7-6-14-25-21)17-12-15-26(16-13-17)23(28)31-24(2,3)4;1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17;1-2-18-14(17)10-5-7-11(8-6-10)19-13-12(15)4-3-9-16-13;1-2-4-7-6(3-1)8-5-9-7/h4-13,16,19H,14-15,17-18H2,1-3H3,(H,31,32);6-11,14,17H,5,12-13,15-16H2,1-4H3;6-12,14H,5,13,15-16H2,1-4H3;8H,9-11H2,1-7H3;3-9H,2H2,1H3;1-5H,(H,8,9).

What are the key properties of 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate?

1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate has a molecular weight of 2099.10 g/mol, XLogP of 24.90, 20 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;tert-butyl 4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[2-(4-ethoxycarbonylphenoxy)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate is sourced from PubChem (CID 158789474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).