About (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide
(E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide (PubChem CID 160523382) has the molecular formula C29H38N4O3
and a molecular weight of 490.65 g/mol. Its IUPAC name is (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide.
Molecular Properties
| Compound Name | (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide |
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| PubChem CID | 160523382 |
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| Molecular Formula | C29H38N4O3 |
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| Molecular Weight | 490.65 g/mol |
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| Exact Mass | 490.29 |
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| IUPAC Name | (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide |
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| SMILES | CCC(CC)(NC(=O)/C(C#N)=C/c1ccccn1)c1ccc(OCCOCCN2CCCCC2)cc1 |
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| InChI | InChI=1S/C29H38N4O3/c1-3-29(4-2,32-28(34)24(23-30)22-26-10-6-7-15-31-26)25-11-13-27(14-12-25)36-21-20-35-19-18-33-16-8-5-9-17-33/h6-7,10-15,22H,3-5,8-9,16-21H2,1-2H3,(H,32,34)/b24-22+ |
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| InChIKey | HYXOOIMEEUNQBM-ZNTNEXAZSA-N |
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| XLogP | 4.70 |
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| TPSA | 87.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 490.65 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide (CID 160523382) is (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide is CCC(CC)(NC(=O)/C(C#N)=C/c1ccccn1)c1ccc(OCCOCCN2CCCCC2)cc1.
What is the InChIKey of (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide?
The InChIKey is HYXOOIMEEUNQBM-ZNTNEXAZSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-3-29(4-2,32-28(34)24(23-30)22-26-10-6-7-15-31-26)25-11-13-27(14-12-25)36-21-20-35-19-18-33-16-8-5-9-17-33/h6-7,10-15,22H,3-5,8-9,16-21H2,1-2H3,(H,32,34)/b24-22+.
What are the key properties of (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide?
(E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide has a molecular weight of 490.65 g/mol, XLogP of 4.70, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[3-[4-[2-(2-piperidin-1-ylethoxy)ethoxy]phenyl]pentan-3-yl]-3-pyridin-2-ylprop-2-enamide is sourced from PubChem (CID 160523382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).