1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide

C83H104N18O13 — CID 158594126

About 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide

1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide (PubChem CID 158594126) has the molecular formula C83H104N18O13 and a molecular weight of 1561.86 g/mol. Its IUPAC name is 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide
• PubChem CID: 158594126
• Molecular Formula: C83H104N18O13
• Molecular Weight: 1561.86 g/mol
• Exact Mass: 1560.80
• IUPAC Name: 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide
• SMILES: CC(C)(C)C(=O)c1ccc2nc(-c3cccc(N)c3)[nH]c2c1.CC(C)(C)C(=O)c1ccc2nc(NC(=O)c3cn(CCOCCO)nn3)[nH]c2c1.CN(C)CCOc1ccc(-c2nc3ccc(C(=O)C(C)(C)C)cc3[nH]2)cc1.COCCOCCOCCOCCn1cc(C(=O)Nc2nc3ccc(C(=O)C(C)(C)C)cc3[nH]2)nn1
• InChI: InChI=1S/C24H34N6O6.C22H27N3O2.C19H24N6O4.C18H19N3O/c1-24(2,3)21(31)17-5-6-18-19(15-17)26-23(25-18)27-22(32)20-16-30(29-28-20)7-8-34-11-12-36-14-13-35-10-9-33-4;1-22(2,3)20(26)16-8-11-18-19(14-16)24-21(23-18)15-6-9-17(10-7-15)27-13-12-25(4)5;1-19(2,3)16(27)12-4-5-13-14(10-12)21-18(20-13)22-17(28)15-11-25(24-23-15)6-8-29-9-7-26;1-18(2,3)16(22)11-7-8-14-15(10-11)21-17(20-14)12-5-4-6-13(19)9-12/h5-6,15-16H,7-14H2,1-4H3,(H2,25,26,27,32);6-11,14H,12-13H2,1-5H3,(H,23,24);4-5,10-11,26H,6-9H2,1-3H3,(H2,20,21,22,28);4-10H,19H2,1-3H3,(H,20,21)
• InChIKey: HUUQARXVQXZHJX-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 407.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1561.86
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?

The IUPAC name of 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide (CID 158594126) is 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?

The canonical SMILES for 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide is CC(C)(C)C(=O)c1ccc2nc(-c3cccc(N)c3)[nH]c2c1.CC(C)(C)C(=O)c1ccc2nc(NC(=O)c3cn(CCOCCO)nn3)[nH]c2c1.CN(C)CCOc1ccc(-c2nc3ccc(C(=O)C(C)(C)C)cc3[nH]2)cc1.COCCOCCOCCOCCn1cc(C(=O)Nc2nc3ccc(C(=O)C(C)(C)C)cc3[nH]2)nn1.

What is the InChIKey of 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?

The InChIKey is HUUQARXVQXZHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O6.C22H27N3O2.C19H24N6O4.C18H19N3O/c1-24(2,3)21(31)17-5-6-18-19(15-17)26-23(25-18)27-22(32)20-16-30(29-28-20)7-8-34-11-12-36-14-13-35-10-9-33-4;1-22(2,3)20(26)16-8-11-18-19(14-16)24-21(23-18)15-6-9-17(10-7-15)27-13-12-25(4)5;1-19(2,3)16(27)12-4-5-13-14(10-12)21-18(20-13)22-17(28)15-11-25(24-23-15)6-8-29-9-7-26;1-18(2,3)16(22)11-7-8-14-15(10-11)21-17(20-14)12-5-4-6-13(19)9-12/h5-6,15-16H,7-14H2,1-4H3,(H2,25,26,27,32);6-11,14H,12-13H2,1-5H3,(H,23,24);4-5,10-11,26H,6-9H2,1-3H3,(H2,20,21,22,28);4-10H,19H2,1-3H3,(H,20,21).

What are the key properties of 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?

1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide has a molecular weight of 1561.86 g/mol, XLogP of 12.42, 31 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-(2-hydroxyethoxy)ethyl]triazole-4-carboxamide;N-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 158594126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).