About 1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea
1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea (PubChem CID 71575134) has the molecular formula C31H36ClN5O3
and a molecular weight of 562.11 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea.
Molecular Properties
| Compound Name | 1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea |
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| PubChem CID | 71575134 |
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| Molecular Formula | C31H36ClN5O3 |
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| Molecular Weight | 562.11 g/mol |
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| Exact Mass | 561.25 |
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| IUPAC Name | 1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea |
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| SMILES | COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C31H36ClN5O3/c1-21-9-16-28-36-29(30(37(28)20-21)34-24-7-4-3-5-8-24)22-10-15-26(27(19-22)39-2)40-18-6-17-33-31(38)35-25-13-11-23(32)12-14-25/h9-16,19-20,24,34H,3-8,17-18H2,1-2H3,(H2,33,35,38) |
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| InChIKey | IDDJPXYCZPKFEP-UHFFFAOYSA-N |
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| XLogP | 7.31 |
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| TPSA | 88.92 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 562.11 |
| LogP ≤ 5 | 7.31 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea (CID 71575134) is 1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea is COc1cc(-c2nc3ccc(C)cn3c2NC2CCCCC2)ccc1OCCCNC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea?
The InChIKey is IDDJPXYCZPKFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O3/c1-21-9-16-28-36-29(30(37(28)20-21)34-24-7-4-3-5-8-24)22-10-15-26(27(19-22)39-2)40-18-6-17-33-31(38)35-25-13-11-23(32)12-14-25/h9-16,19-20,24,34H,3-8,17-18H2,1-2H3,(H2,33,35,38).
What are the key properties of 1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea?
1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea has a molecular weight of 562.11 g/mol, XLogP of 7.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea is sourced from PubChem (CID 71575134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).