About 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone
2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone (PubChem CID 148804189) has the molecular formula C32H34N4O2
and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone.
Molecular Properties
| Compound Name | 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone |
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| PubChem CID | 148804189 |
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| Molecular Formula | C32H34N4O2 |
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| Molecular Weight | 506.65 g/mol |
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| Exact Mass | 506.27 |
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| IUPAC Name | 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone |
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| SMILES | O=C(C/N=C/c1cccc(/C=N/CC(=O)c2ccc(N3CCCC3)cc2)c1)c1ccc(N2CCCC2)cc1 |
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| InChI | InChI=1S/C32H34N4O2/c37-31(27-8-12-29(13-9-27)35-16-1-2-17-35)23-33-21-25-6-5-7-26(20-25)22-34-24-32(38)28-10-14-30(15-11-28)36-18-3-4-19-36/h5-15,20-22H,1-4,16-19,23-24H2/b33-21+,34-22+ |
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| InChIKey | OOPYWIXYAMJSJY-WXGDAXOSSA-N |
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| XLogP | 5.49 |
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| TPSA | 65.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.65 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The IUPAC name of 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone (CID 148804189) is 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone.
What is the SMILES notation for 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The canonical SMILES for 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone is O=C(C/N=C/c1cccc(/C=N/CC(=O)c2ccc(N3CCCC3)cc2)c1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone?
The InChIKey is OOPYWIXYAMJSJY-WXGDAXOSSA-N. The full InChI is InChI=1S/C32H34N4O2/c37-31(27-8-12-29(13-9-27)35-16-1-2-17-35)23-33-21-25-6-5-7-26(20-25)22-34-24-32(38)28-10-14-30(15-11-28)36-18-3-4-19-36/h5-15,20-22H,1-4,16-19,23-24H2/b33-21+,34-22+.
What are the key properties of 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone?
2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone has a molecular weight of 506.65 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]iminomethyl]phenyl]methylideneamino]-1-(4-pyrrolidin-1-ylphenyl)ethanone is sourced from PubChem (CID 148804189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).