About 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 59699007) has the molecular formula C39H55FN4O3
and a molecular weight of 646.89 g/mol. Its IUPAC name is 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.
Molecular Properties
| Compound Name | 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine |
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| PubChem CID | 59699007 |
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| Molecular Formula | C39H55FN4O3 |
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| Molecular Weight | 646.89 g/mol |
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| Exact Mass | 646.43 |
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| IUPAC Name | 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine |
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| SMILES | CCCCn1c(-c2ccc(OCCc3ccc(F)cc3)cc2)nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc21 |
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| InChI | InChI=1S/C39H55FN4O3/c1-6-11-25-44-36-29-35(45-26-12-23-42(7-2)8-3)30-37(47-27-13-24-43(9-4)10-5)38(36)41-39(44)32-16-20-34(21-17-32)46-28-22-31-14-18-33(40)19-15-31/h14-21,29-30H,6-13,22-28H2,1-5H3 |
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| InChIKey | JFPPMASZRMQQIL-UHFFFAOYSA-N |
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| XLogP | 8.49 |
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| TPSA | 51.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 646.89 |
| LogP ≤ 5 | 8.49 |
| H-Bond Donors ≤ 5 | 0 |
| 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 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (CID 59699007) is 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is CCCCn1c(-c2ccc(OCCc3ccc(F)cc3)cc2)nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc21.
What is the InChIKey of 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
The InChIKey is JFPPMASZRMQQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55FN4O3/c1-6-11-25-44-36-29-35(45-26-12-23-42(7-2)8-3)30-37(47-27-13-24-43(9-4)10-5)38(36)41-39(44)32-16-20-34(21-17-32)46-28-22-31-14-18-33(40)19-15-31/h14-21,29-30H,6-13,22-28H2,1-5H3.
What are the key properties of 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?
3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 646.89 g/mol, XLogP of 8.49, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-[3-(diethylamino)propoxy]-2-[4-[2-(4-fluorophenyl)ethoxy]phenyl]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 59699007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).