About 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine
3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 66977610) has the molecular formula C39H49ClN4O2
and a molecular weight of 641.30 g/mol. Its IUPAC name is 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.
Molecular Properties
| Compound Name | 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine |
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| PubChem CID | 66977610 |
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| Molecular Formula | C39H49ClN4O2 |
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| Molecular Weight | 641.30 g/mol |
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| Exact Mass | 640.35 |
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| IUPAC Name | 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine |
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| SMILES | CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2C2CCN(C3CCCCC3)CC2)cc1 |
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| InChI | InChI=1S/C39H49ClN4O2/c1-3-42(4-2)25-8-28-45-35-21-15-34(16-22-35)44-29-38(30-11-17-36(18-12-30)46-37-19-13-32(40)14-20-37)41-39(44)31-23-26-43(27-24-31)33-9-6-5-7-10-33/h11-22,29,31,33H,3-10,23-28H2,1-2H3 |
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| InChIKey | QQDCIAYYFIAGFF-UHFFFAOYSA-N |
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| XLogP | 9.61 |
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| TPSA | 42.76 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.30 |
| LogP ≤ 5 | 9.61 |
| H-Bond Donors ≤ 5 | 0 |
| 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 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 66977610) is 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)CCCOc1ccc(-n2cc(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2C2CCN(C3CCCCC3)CC2)cc1.
What is the InChIKey of 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?
The InChIKey is QQDCIAYYFIAGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClN4O2/c1-3-42(4-2)25-8-28-45-35-21-15-34(16-22-35)44-29-38(30-11-17-36(18-12-30)46-37-19-13-32(40)14-20-37)41-39(44)31-23-26-43(27-24-31)33-9-6-5-7-10-33/h11-22,29,31,33H,3-10,23-28H2,1-2H3.
What are the key properties of 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 641.30 g/mol, XLogP of 9.61, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(4-chlorophenoxy)phenyl]-2-(1-cyclohexylpiperidin-4-yl)imidazol-1-yl]phenoxy]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 66977610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).