About N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 133184589) has the molecular formula C29H33N3O3
and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
Molecular Properties
| Compound Name | N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide |
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| PubChem CID | 133184589 |
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| Molecular Formula | C29H33N3O3 |
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| Molecular Weight | 471.60 g/mol |
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| Exact Mass | 471.25 |
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| IUPAC Name | N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide |
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| SMILES | Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)cc1 |
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| InChI | InChI=1S/C29H33N3O3/c1-20-6-8-24(9-7-20)28(33)31-27(19-26-5-4-18-35-26)29(34)30-22(3)23-10-12-25(13-11-23)32-16-14-21(2)15-17-32/h4-13,18-19,21-22H,14-17H2,1-3H3,(H,30,34)(H,31,33)/b27-19- |
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| InChIKey | ZXWFSERCKDOEIS-DIBXZPPDSA-N |
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| XLogP | 5.47 |
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| TPSA | 74.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 471.60 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 133184589) is N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NC(C)c2ccc(N3CCC(C)CC3)cc2)cc1.
What is the InChIKey of N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is ZXWFSERCKDOEIS-DIBXZPPDSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-20-6-8-24(9-7-20)28(33)31-27(19-26-5-4-18-35-26)29(34)30-22(3)23-10-12-25(13-11-23)32-16-14-21(2)15-17-32/h4-13,18-19,21-22H,14-17H2,1-3H3,(H,30,34)(H,31,33)/b27-19-.
What are the key properties of N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 471.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(furan-2-yl)-3-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 133184589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).