1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane

C85H99BrIN15O13 — CID 161003823

About 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane

1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane (PubChem CID 161003823) has the molecular formula C85H99BrIN15O13 and a molecular weight of 1745.63 g/mol. Its IUPAC name is 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane.

Molecular Properties

• Compound Name: 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane
• PubChem CID: 161003823
• Molecular Formula: C85H99BrIN15O13
• Molecular Weight: 1745.63 g/mol
• Exact Mass: 1743.58
• IUPAC Name: 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane
• SMILES: C.CC(=O)N1CC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.CC(=O)n1ccnc1.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.CCN(C(C)C)C(C)C.CCOC(=O)c1ccc(Oc2ncccc2Br)cc1
• InChI: InChI=1S/C26H25N5O4.C23H19N5O3.C14H12BrNO3.C8H14INO2.C8H19N.C5H6N2O.CH4/c1-26(2,3)35-25(33)31-14-17(15-31)21-24(28-13-12-27-21)34-18-10-8-16(9-11-18)22(32)23-29-19-6-4-5-7-20(19)30-23;1-14(29)28-12-16(13-28)20-23(25-11-10-24-20)31-17-8-6-15(7-9-17)21(30)22-26-18-4-2-3-5-19(18)27-22;1-2-18-14(17)10-5-7-11(8-6-10)19-13-12(15)4-3-9-16-13;1-8(2,3)12-7(11)10-4-6(9)5-10;1-6-9(7(2)3)8(4)5;1-5(8)7-3-2-6-4-7;/h4-13,17H,14-15H2,1-3H3,(H,29,30);2-11,16H,12-13H2,1H3,(H,26,27);3-9H,2H2,1H3;6H,4-5H2,1-3H3;7-8H,6H2,1-5H3;2-4H,1H3;1H4
• InChIKey: TWFXVLSKOHQPDF-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 327.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1745.63
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane?

The IUPAC name of 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane (CID 161003823) is 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane.

What is the SMILES notation for 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane?

The canonical SMILES for 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane is C.CC(=O)N1CC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.CC(=O)n1ccnc1.CC(C)(C)OC(=O)N1CC(I)C1.CC(C)(C)OC(=O)N1CC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)C1.CCN(C(C)C)C(C)C.CCOC(=O)c1ccc(Oc2ncccc2Br)cc1.

What is the InChIKey of 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane?

The InChIKey is TWFXVLSKOHQPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4.C23H19N5O3.C14H12BrNO3.C8H14INO2.C8H19N.C5H6N2O.CH4/c1-26(2,3)35-25(33)31-14-17(15-31)21-24(28-13-12-27-21)34-18-10-8-16(9-11-18)22(32)23-29-19-6-4-5-7-20(19)30-23;1-14(29)28-12-16(13-28)20-23(25-11-10-24-20)31-17-8-6-15(7-9-17)21(30)22-26-18-4-2-3-5-19(18)27-22;1-2-18-14(17)10-5-7-11(8-6-10)19-13-12(15)4-3-9-16-13;1-8(2,3)12-7(11)10-4-6(9)5-10;1-6-9(7(2)3)8(4)5;1-5(8)7-3-2-6-4-7;/h4-13,17H,14-15H2,1-3H3,(H,29,30);2-11,16H,12-13H2,1H3,(H,26,27);3-9H,2H2,1H3;6H,4-5H2,1-3H3;7-8H,6H2,1-5H3;2-4H,1H3;1H4.

What are the key properties of 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane?

1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane has a molecular weight of 1745.63 g/mol, XLogP of 17.19, 17 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidin-1-yl]ethanone;tert-butyl 3-[3-[4-(1H-benzimidazole-2-carbonyl)phenoxy]pyrazin-2-yl]azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethyl 4-[(3-bromo-2-pyridinyl)oxy]benzoate;N-ethyl-N-propan-2-ylpropan-2-amine;1-imidazol-1-ylethanone;methane is sourced from PubChem (CID 161003823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).