About 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (PubChem CID 44586115) has the molecular formula C30H39N5O4
and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide |
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| PubChem CID | 44586115 |
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| Molecular Formula | C30H39N5O4 |
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| Molecular Weight | 533.67 g/mol |
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| Exact Mass | 533.30 |
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| IUPAC Name | 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide |
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| SMILES | CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1 |
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| InChI | InChI=1S/C30H39N5O4/c1-22(2)38-28-13-6-5-12-27(28)35-17-15-34(16-18-35)21-24(36)20-32-29(37)26-11-8-14-31-30(26)39-25-10-7-9-23(19-25)33(3)4/h5-14,19,22,24,36H,15-18,20-21H2,1-4H3,(H,32,37) |
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| InChIKey | HEMMZCFYNBLWOP-UHFFFAOYSA-N |
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| XLogP | 3.64 |
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| TPSA | 90.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 533.67 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide (CID 44586115) is 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Oc2cccc(N(C)C)c2)CC1.
What is the InChIKey of 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
The InChIKey is HEMMZCFYNBLWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-22(2)38-28-13-6-5-12-27(28)35-17-15-34(16-18-35)21-24(36)20-32-29(37)26-11-8-14-31-30(26)39-25-10-7-9-23(19-25)33(3)4/h5-14,19,22,24,36H,15-18,20-21H2,1-4H3,(H,32,37).
What are the key properties of 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide?
2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide has a molecular weight of 533.67 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenoxy]-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide is sourced from PubChem (CID 44586115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).