About (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one
(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one (PubChem CID 122183696) has the molecular formula C40H45N3O2
and a molecular weight of 599.82 g/mol. Its IUPAC name is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one.
Molecular Properties
| Compound Name | (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one |
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| PubChem CID | 122183696 |
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| Molecular Formula | C40H45N3O2 |
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| Molecular Weight | 599.82 g/mol |
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| Exact Mass | 599.35 |
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| IUPAC Name | (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one |
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| SMILES | CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCN(c5ccccc5)CC4)cc3C2=O)cc1 |
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| InChI | InChI=1S/C40H45N3O2/c1-41(30-33-11-5-2-6-12-33)31-34-17-15-32(16-18-34)27-36-28-35-19-20-38(29-39(35)40(36)44)45-26-10-4-9-21-42-22-24-43(25-23-42)37-13-7-3-8-14-37/h2-3,5-8,11-20,27,29H,4,9-10,21-26,28,30-31H2,1H3/b36-27+ |
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| InChIKey | LJRJTSOGRMZITN-KJFHWCLQSA-N |
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| XLogP | 7.51 |
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| TPSA | 36.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.82 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one (CID 122183696) is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one is CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCCN4CCN(c5ccccc5)CC4)cc3C2=O)cc1.
What is the InChIKey of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one?
The InChIKey is LJRJTSOGRMZITN-KJFHWCLQSA-N. The full InChI is InChI=1S/C40H45N3O2/c1-41(30-33-11-5-2-6-12-33)31-34-17-15-32(16-18-34)27-36-28-35-19-20-38(29-39(35)40(36)44)45-26-10-4-9-21-42-22-24-43(25-23-42)37-13-7-3-8-14-37/h2-3,5-8,11-20,27,29H,4,9-10,21-26,28,30-31H2,1H3/b36-27+.
What are the key properties of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one?
(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one has a molecular weight of 599.82 g/mol, XLogP of 7.51, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[5-(4-phenylpiperazin-1-yl)pentoxy]-3H-inden-1-one is sourced from PubChem (CID 122183696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).