About N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine (PubChem CID 67817257) has the molecular formula C40H43N5O2
and a molecular weight of 625.82 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine.
Molecular Properties
| Compound Name | N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine |
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| PubChem CID | 67817257 |
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| Molecular Formula | C40H43N5O2 |
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| Molecular Weight | 625.82 g/mol |
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| Exact Mass | 625.34 |
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| IUPAC Name | N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine |
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| SMILES | CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2CC=CCn2ccnc2-c2ccccc2-c2ccc(OC)cc2)cc1 |
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| InChI | InChI=1S/C40H43N5O2/c1-4-43(5-2)26-12-30-47-34-23-19-32(20-24-34)39-42-37-15-8-9-16-38(37)45(39)28-11-10-27-44-29-25-41-40(44)36-14-7-6-13-35(36)31-17-21-33(46-3)22-18-31/h6-11,13-25,29H,4-5,12,26-28,30H2,1-3H3 |
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| InChIKey | CJGBARHXGYETHK-UHFFFAOYSA-N |
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| XLogP | 8.61 |
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| TPSA | 57.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 15 |
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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 | 625.82 |
| LogP ≤ 5 | 8.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine (CID 67817257) is N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine is CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2CC=CCn2ccnc2-c2ccccc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
The InChIKey is CJGBARHXGYETHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N5O2/c1-4-43(5-2)26-12-30-47-34-23-19-32(20-24-34)39-42-37-15-8-9-16-38(37)45(39)28-11-10-27-44-29-25-41-40(44)36-14-7-6-13-35(36)31-17-21-33(46-3)22-18-31/h6-11,13-25,29H,4-5,12,26-28,30H2,1-3H3.
What are the key properties of N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine has a molecular weight of 625.82 g/mol, XLogP of 8.61, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-[1-[4-[2-[2-(4-methoxyphenyl)phenyl]imidazol-1-yl]but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 67817257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).