About 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea
1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166630464) has the molecular formula C28H38N6O3
and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea.
Molecular Properties
| Compound Name | 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea |
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| PubChem CID | 166630464 |
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| Molecular Formula | C28H38N6O3 |
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| Molecular Weight | 506.65 g/mol |
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| Exact Mass | 506.30 |
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| IUPAC Name | 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea |
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| SMILES | COc1cc(N(C(=O)NCCCn2cncc2C)C2CCCCC2)ccc1OCCc1ccnc(N)c1 |
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| InChI | InChI=1S/C28H38N6O3/c1-21-19-30-20-33(21)15-6-13-32-28(35)34(23-7-4-3-5-8-23)24-9-10-25(26(18-24)36-2)37-16-12-22-11-14-31-27(29)17-22/h9-11,14,17-20,23H,3-8,12-13,15-16H2,1-2H3,(H2,29,31)(H,32,35) |
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| InChIKey | KXULTEQZCCVSNH-UHFFFAOYSA-N |
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| XLogP | 4.74 |
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| TPSA | 107.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 506.65 |
| LogP ≤ 5 | 4.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166630464) is 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(N(C(=O)NCCCn2cncc2C)C2CCCCC2)ccc1OCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is KXULTEQZCCVSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-21-19-30-20-33(21)15-6-13-32-28(35)34(23-7-4-3-5-8-23)24-9-10-25(26(18-24)36-2)37-16-12-22-11-14-31-27(29)17-22/h9-11,14,17-20,23H,3-8,12-13,15-16H2,1-2H3,(H2,29,31)(H,32,35).
What are the key properties of 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 506.65 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-cyclohexyl-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166630464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).