About 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 166634534) has the molecular formula C28H44N6O3
and a molecular weight of 512.70 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.
Molecular Properties
| Compound Name | 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea |
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| PubChem CID | 166634534 |
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| Molecular Formula | C28H44N6O3 |
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| Molecular Weight | 512.70 g/mol |
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| Exact Mass | 512.35 |
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| IUPAC Name | 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea |
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| SMILES | COc1cc(N(CC2CCCC2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1 |
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| InChI | InChI=1S/C28H44N6O3/c1-23-20-29-22-33(23)12-6-11-30-28(35)34(21-24-7-4-5-8-24)25-9-10-26(27(19-25)36-3)37-18-17-32-15-13-31(2)14-16-32/h9-10,19-20,22,24H,4-8,11-18,21H2,1-3H3,(H,30,35) |
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| InChIKey | KBKQNVPWLNVAHU-UHFFFAOYSA-N |
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| XLogP | 3.62 |
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| TPSA | 75.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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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 | 512.70 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 166634534) is 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1cc(N(CC2CCCC2)C(=O)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1.
What is the InChIKey of 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is KBKQNVPWLNVAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O3/c1-23-20-29-22-33(23)12-6-11-30-28(35)34(21-24-7-4-5-8-24)25-9-10-26(27(19-25)36-3)37-18-17-32-15-13-31(2)14-16-32/h9-10,19-20,22,24H,4-8,11-18,21H2,1-3H3,(H,30,35).
What are the key properties of 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 512.70 g/mol, XLogP of 3.62, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 166634534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).