About (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide
(E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide (PubChem CID 118384213) has the molecular formula C30H35N3O5
and a molecular weight of 517.63 g/mol. Its IUPAC name is (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide |
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| PubChem CID | 118384213 |
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| Molecular Formula | C30H35N3O5 |
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| Molecular Weight | 517.63 g/mol |
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| Exact Mass | 517.26 |
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| IUPAC Name | (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide |
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| SMILES | COCCOCCOCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)o1 |
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| InChI | InChI=1S/C30H35N3O5/c1-35-15-16-37-18-17-36-14-11-32-30(34)26(22-31)21-28-9-10-29(38-28)25-6-5-24-20-27(8-7-23(24)19-25)33-12-3-2-4-13-33/h5-10,19-21H,2-4,11-18H2,1H3,(H,32,34)/b26-21+ |
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| InChIKey | LZUMLVYZLKPACJ-YYADALCUSA-N |
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| XLogP | 4.79 |
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| TPSA | 96.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.63 |
| LogP ≤ 5 | 4.79 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide (CID 118384213) is (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide is COCCOCCOCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N4CCCCC4)ccc3c2)o1.
What is the InChIKey of (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide?
The InChIKey is LZUMLVYZLKPACJ-YYADALCUSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-35-15-16-37-18-17-36-14-11-32-30(34)26(22-31)21-28-9-10-29(38-28)25-6-5-24-20-27(8-7-23(24)19-25)33-12-3-2-4-13-33/h5-10,19-21H,2-4,11-18H2,1H3,(H,32,34)/b26-21+.
What are the key properties of (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide?
(E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide has a molecular weight of 517.63 g/mol, XLogP of 4.79, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 118384213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).