4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide
C113H130N22O15 — CID 158435004
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide
SMILESCC(C)(C)C(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)cc3)[nH]c2c1.CC(C)(C)C(=O)c1ccc2nc(-c3ccc(NC(=O)c4cn(CCOCCOCCOCCO)nn4)cc3)[nH]c2c1.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
InChIInChI=1S/C29H36N6O6.C25H24N4O2.C22H27N3O2.C19H24N6O4.C18H19N3O/c1-29(2,3)26(37)21-6-9-23-24(18-21)32-27(31-23)20-4-7-22(8-5-20)30-28(38)25-19-35(34-33-25)10-12-39-14-16-41-17-15-40-13-11-36;1-25(2,3)22(30)17-8-13-20-21(14-17)29-23(28-20)15-6-11-19(12-7-15)27-24(31)16-4-9-18(26)10-5-16;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/h4-9,18-19,36H,10-17H2,1-3H3,(H,30,38)(H,31,32);4-14H,26H2,1-3H3,(H,27,31)(H,28,29);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)
InChIKeyHCCRJOMMRLSOAC-UHFFFAOYSA-N
MW2036.42 g/mol
LogP18.72
Rot. Bonds35
About 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide
4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide (PubChem CID 158435004) has the molecular formula C113H130N22O15 and a molecular weight of 2036.42 g/mol. Its IUPAC name is 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide |
|---|---|
| PubChem CID | 158435004 |
| Molecular Formula | C113H130N22O15 |
| Molecular Weight | 2036.42 g/mol |
| Exact Mass | 2035.01 |
| IUPAC Name | 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide |
| SMILES | CC(C)(C)C(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)cc3)[nH]c2c1.CC(C)(C)C(=O)c1ccc2nc(-c3ccc(NC(=O)c4cn(CCOCCOCCOCCO)nn4)cc3)[nH]c2c1.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 |
| InChI | InChI=1S/C29H36N6O6.C25H24N4O2.C22H27N3O2.C19H24N6O4.C18H19N3O/c1-29(2,3)26(37)21-6-9-23-24(18-21)32-27(31-23)20-4-7-22(8-5-20)30-28(38)25-19-35(34-33-25)10-12-39-14-16-41-17-15-40-13-11-36;1-25(2,3)22(30)17-8-13-20-21(14-17)29-23(28-20)15-6-11-19(12-7-15)27-24(31)16-4-9-18(26)10-5-16;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/h4-9,18-19,36H,10-17H2,1-3H3,(H,30,38)(H,31,32);4-14H,26H2,1-3H3,(H,27,31)(H,28,29);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 | HCCRJOMMRLSOAC-UHFFFAOYSA-N |
| XLogP | 18.72 |
| TPSA | 519.36 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 150 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2036.42 |
| LogP ≤ 5 | 18.72 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 29 |
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 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?
The IUPAC name of 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide (CID 158435004) is 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?
The canonical SMILES for 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide is CC(C)(C)C(=O)c1ccc2nc(-c3ccc(NC(=O)c4ccc(N)cc4)cc3)[nH]c2c1.CC(C)(C)C(=O)c1ccc2nc(-c3ccc(NC(=O)c4cn(CCOCCOCCOCCO)nn4)cc3)[nH]c2c1.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.
What is the InChIKey of 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?
The InChIKey is HCCRJOMMRLSOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O6.C25H24N4O2.C22H27N3O2.C19H24N6O4.C18H19N3O/c1-29(2,3)26(37)21-6-9-23-24(18-21)32-27(31-23)20-4-7-22(8-5-20)30-28(38)25-19-35(34-33-25)10-12-39-14-16-41-17-15-40-13-11-36;1-25(2,3)22(30)17-8-13-20-21(14-17)29-23(28-20)15-6-11-19(12-7-15)27-24(31)16-4-9-18(26)10-5-16;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/h4-9,18-19,36H,10-17H2,1-3H3,(H,30,38)(H,31,32);4-14H,26H2,1-3H3,(H,27,31)(H,28,29);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 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide?
4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide has a molecular weight of 2036.42 g/mol, XLogP of 18.72, 35 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]benzamide;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-[4-[6-(2,2-dimethylpropanoyl)-1H-benzimidazol-2-yl]phenyl]-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 158435004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158435004 — identifiers, structure, computed properties (public domain)
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