About 2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24801205) has the molecular formula C31H40N6O3
and a molecular weight of 544.70 g/mol. Its IUPAC name is 2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
Molecular Properties
| Compound Name | 2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol |
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| PubChem CID | 24801205 |
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| Molecular Formula | C31H40N6O3 |
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| Molecular Weight | 544.70 g/mol |
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| Exact Mass | 544.32 |
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| IUPAC Name | 2-[[6-[[2-(3-hydroxypropyl)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(CNc4ccccc4CCCO)cc32)n1 |
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| InChI | InChI=1S/C31H40N6O3/c1-23-9-12-30(39)28(34-23)22-37-29-20-24(21-33-26-8-3-2-6-25(26)7-4-17-38)10-11-27(29)35-31(37)32-13-5-14-36-15-18-40-19-16-36/h2-3,6,8-12,20,33,38-39H,4-5,7,13-19,21-22H2,1H3,(H,32,35) |
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| InChIKey | RFXPDFHTFPGLRA-UHFFFAOYSA-N |
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| XLogP | 4.16 |
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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 | 13 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.70 |
| LogP ≤ 5 | 4.16 |
| 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-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24801205) is 2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1ccc(O)c(Cn2c(NCCCN3CCOCC3)nc3ccc(CNc4ccccc4CCCO)cc32)n1.
What is the InChIKey of 2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is RFXPDFHTFPGLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-23-9-12-30(39)28(34-23)22-37-29-20-24(21-33-26-8-3-2-6-25(26)7-4-17-38)10-11-27(29)35-31(37)32-13-5-14-36-15-18-40-19-16-36/h2-3,6,8-12,20,33,38-39H,4-5,7,13-19,21-22H2,1H3,(H,32,35).
What are the key properties of 2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 544.70 g/mol, XLogP of 4.16, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[2-(3-hydroxypropyl)anilino]methyl]-2-(3-morpholin-4-ylpropylamino)benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24801205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).