About 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 88713577) has the molecular formula C26H32N4O3
and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione.
Molecular Properties
| Compound Name | 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione |
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| PubChem CID | 88713577 |
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| Molecular Formula | C26H32N4O3 |
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| Molecular Weight | 448.57 g/mol |
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| Exact Mass | 448.25 |
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| IUPAC Name | 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione |
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| SMILES | Cc1ccc(N(C)c2c(NCCCOc3cccc(CN4CCCCC4)c3)c(=O)c2=O)cn1 |
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| InChI | InChI=1S/C26H32N4O3/c1-19-10-11-21(17-28-19)29(2)24-23(25(31)26(24)32)27-12-7-15-33-22-9-6-8-20(16-22)18-30-13-4-3-5-14-30/h6,8-11,16-17,27H,3-5,7,12-15,18H2,1-2H3 |
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| InChIKey | FKUGCOVOBAPZFT-UHFFFAOYSA-N |
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| XLogP | 3.62 |
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| TPSA | 74.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 448.57 |
| LogP ≤ 5 | 3.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione (CID 88713577) is 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione is Cc1ccc(N(C)c2c(NCCCOc3cccc(CN4CCCCC4)c3)c(=O)c2=O)cn1.
What is the InChIKey of 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is FKUGCOVOBAPZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-19-10-11-21(17-28-19)29(2)24-23(25(31)26(24)32)27-12-7-15-33-22-9-6-8-20(16-22)18-30-13-4-3-5-14-30/h6,8-11,16-17,27H,3-5,7,12-15,18H2,1-2H3.
What are the key properties of 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 448.57 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(6-methyl-3-pyridinyl)amino]-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88713577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).