About 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166636027) has the molecular formula C31H38N6O3
and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea.
Molecular Properties
| Compound Name | 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea |
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| PubChem CID | 166636027 |
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| Molecular Formula | C31H38N6O3 |
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| Molecular Weight | 542.68 g/mol |
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| Exact Mass | 542.30 |
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| IUPAC Name | 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea |
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| SMILES | COc1cc(N(Cc2ccccc2)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1 |
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| InChI | InChI=1S/C31H38N6O3/c1-24-21-33-23-36(24)17-8-15-35-31(38)37(22-26-10-4-3-5-11-26)27-12-13-28(29(20-27)39-2)40-18-7-6-9-25-14-16-34-30(32)19-25/h3-5,10-14,16,19-21,23H,6-9,15,17-18,22H2,1-2H3,(H2,32,34)(H,35,38) |
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| InChIKey | CNECXTQFTCGMIA-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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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 | 14 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.68 |
| LogP ≤ 5 | 5.39 |
| 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-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166636027) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(N(Cc2ccccc2)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is CNECXTQFTCGMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-24-21-33-23-36(24)17-8-15-35-31(38)37(22-26-10-4-3-5-11-26)27-12-13-28(29(20-27)39-2)40-18-7-6-9-25-14-16-34-30(32)19-25/h3-5,10-14,16,19-21,23H,6-9,15,17-18,22H2,1-2H3,(H2,32,34)(H,35,38).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 542.68 g/mol, XLogP of 5.39, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166636027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).