About 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24799468) has the molecular formula C30H38N6O3
and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
Molecular Properties
| Compound Name | 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol |
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| PubChem CID | 24799468 |
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| Molecular Formula | C30H38N6O3 |
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| Molecular Weight | 530.67 g/mol |
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| Exact Mass | 530.30 |
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| IUPAC Name | 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol |
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| SMILES | Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CNc4ccccc4CCO)cc32)n1 |
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| InChI | InChI=1S/C30H38N6O3/c1-22-7-10-29(38)27(33-22)21-36-28-19-23(20-32-25-6-3-2-5-24(25)11-16-37)8-9-26(28)34-30(36)31-12-4-13-35-14-17-39-18-15-35/h2-3,5-10,19,32,37-38H,4,11-18,20-21H2,1H3,(H,31,34) |
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| InChIKey | JZQHQULPJVTTRC-UHFFFAOYSA-N |
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| XLogP | 3.77 |
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| TPSA | 107.70 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.67 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24799468) is 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CNc4ccccc4CCO)cc32)n1.
What is the InChIKey of 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is JZQHQULPJVTTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-22-7-10-29(38)27(33-22)21-36-28-19-23(20-32-25-6-3-2-5-24(25)11-16-37)8-9-26(28)34-30(36)31-12-4-13-35-14-17-39-18-15-35/h2-3,5-10,19,32,37-38H,4,11-18,20-21H2,1H3,(H,31,34).
What are the key properties of 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 530.67 g/mol, XLogP of 3.77, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2-(2-hydroxyethyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24799468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).