About N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine
N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine (PubChem CID 15291585) has the molecular formula C37H39N5O
and a molecular weight of 569.75 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine.
Molecular Properties
| Compound Name | N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine |
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| PubChem CID | 15291585 |
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| Molecular Formula | C37H39N5O |
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| Molecular Weight | 569.75 g/mol |
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| Exact Mass | 569.32 |
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| IUPAC Name | N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine |
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| SMILES | CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccccc3)nc3ccccc32)cc1 |
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| InChI | InChI=1S/C37H39N5O/c1-3-40(4-2)25-14-28-43-31-23-21-30(22-24-31)37-39-33-18-9-11-20-35(33)42(37)27-13-12-26-41-34-19-10-8-17-32(34)38-36(41)29-15-6-5-7-16-29/h5-13,15-24H,3-4,14,25-28H2,1-2H3/b13-12+ |
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| InChIKey | OIVYFRNOFHRRJS-OUKQBFOZSA-N |
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| XLogP | 8.09 |
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| TPSA | 48.11 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 569.75 |
| LogP ≤ 5 | 8.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine (CID 15291585) is N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine is CCN(CC)CCCOc1ccc(-c2nc3ccccc3n2C/C=C/Cn2c(-c3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
The InChIKey is OIVYFRNOFHRRJS-OUKQBFOZSA-N. The full InChI is InChI=1S/C37H39N5O/c1-3-40(4-2)25-14-28-43-31-23-21-30(22-24-31)37-39-33-18-9-11-20-35(33)42(37)27-13-12-26-41-34-19-10-8-17-32(34)38-36(41)29-15-6-5-7-16-29/h5-13,15-24H,3-4,14,25-28H2,1-2H3/b13-12+.
What are the key properties of N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine?
N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine has a molecular weight of 569.75 g/mol, XLogP of 8.09, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[4-[1-[(E)-4-(2-phenylbenzimidazol-1-yl)but-2-enyl]benzimidazol-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 15291585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).