About [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine
[2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine (PubChem CID 44565214) has the molecular formula C38H38N8
and a molecular weight of 606.78 g/mol. Its IUPAC name is [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine.
Molecular Properties
| Compound Name | [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine |
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| PubChem CID | 44565214 |
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| Molecular Formula | C38H38N8 |
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| Molecular Weight | 606.78 g/mol |
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| Exact Mass | 606.32 |
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| IUPAC Name | [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine |
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| SMILES | [H]/N=C(/c1ccc2nc(-c3ccc(CCc4ccc(-c5nc6ccc(/C(=N/[H])N7CCCC7)cc6[nH]5)cc4)cc3)[nH]c2c1)N1CCCC1 |
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| InChI | InChI=1S/C38H38N8/c39-35(45-19-1-2-20-45)29-15-17-31-33(23-29)43-37(41-31)27-11-7-25(8-12-27)5-6-26-9-13-28(14-10-26)38-42-32-18-16-30(24-34(32)44-38)36(40)46-21-3-4-22-46/h7-18,23-24,39-40H,1-6,19-22H2,(H,41,43)(H,42,44)/b39-35-,40-36- |
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| InChIKey | OMEPCHDQGRPORD-OVTCTGMWSA-N |
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| XLogP | 7.40 |
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| TPSA | 111.54 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 606.78 |
| LogP ≤ 5 | 7.40 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Analyze [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine?
The IUPAC name of [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine (CID 44565214) is [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine.
What is the SMILES notation for [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine?
The canonical SMILES for [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine is [H]/N=C(/c1ccc2nc(-c3ccc(CCc4ccc(-c5nc6ccc(/C(=N/[H])N7CCCC7)cc6[nH]5)cc4)cc3)[nH]c2c1)N1CCCC1.
What is the InChIKey of [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine?
The InChIKey is OMEPCHDQGRPORD-OVTCTGMWSA-N. The full InChI is InChI=1S/C38H38N8/c39-35(45-19-1-2-20-45)29-15-17-31-33(23-29)43-37(41-31)27-11-7-25(8-12-27)5-6-26-9-13-28(14-10-26)38-42-32-18-16-30(24-34(32)44-38)36(40)46-21-3-4-22-46/h7-18,23-24,39-40H,1-6,19-22H2,(H,41,43)(H,42,44)/b39-35-,40-36-.
What are the key properties of [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine?
[2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine has a molecular weight of 606.78 g/mol, XLogP of 7.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-[4-[6-(pyrrolidine-1-carboximidoyl)-1H-benzimidazol-2-yl]phenyl]ethyl]phenyl]-3H-benzimidazol-5-yl]-pyrrolidin-1-ylmethanimine is sourced from PubChem (CID 44565214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).