About (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide
(Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide (PubChem CID 169234877) has the molecular formula C51H97N3O2
and a molecular weight of 784.36 g/mol. Its IUPAC name is (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide.
Molecular Properties
| Compound Name | (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide |
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| PubChem CID | 169234877 |
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| Molecular Formula | C51H97N3O2 |
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| Molecular Weight | 784.36 g/mol |
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| Exact Mass | 783.76 |
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| IUPAC Name | (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide |
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| SMILES | CCCCCCCC/C=C\CCCCCCCC(=O)N(C(CCCCCCCC)CCCCCCCC)C(C(=O)NC1CCCCCC1)C1CCN(CC)CC1 |
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| InChI | InChI=1S/C51H97N3O2/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-29-36-41-49(55)54(48(39-34-27-16-13-10-6-2)40-35-28-17-14-11-7-3)50(46-42-44-53(8-4)45-43-46)51(56)52-47-37-32-30-31-33-38-47/h21-22,46-48,50H,5-20,23-45H2,1-4H3,(H,52,56)/b22-21- |
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| InChIKey | HMXXRYDNKJEOEZ-DQRAZIAOSA-N |
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| XLogP | 14.66 |
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| TPSA | 52.65 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 35 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 784.36 |
| LogP ≤ 5 | 14.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide?
The IUPAC name of (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide (CID 169234877) is (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide.
What is the SMILES notation for (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide?
The canonical SMILES for (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(C(CCCCCCCC)CCCCCCCC)C(C(=O)NC1CCCCCC1)C1CCN(CC)CC1.
What is the InChIKey of (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide?
The InChIKey is HMXXRYDNKJEOEZ-DQRAZIAOSA-N. The full InChI is InChI=1S/C51H97N3O2/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-29-36-41-49(55)54(48(39-34-27-16-13-10-6-2)40-35-28-17-14-11-7-3)50(46-42-44-53(8-4)45-43-46)51(56)52-47-37-32-30-31-33-38-47/h21-22,46-48,50H,5-20,23-45H2,1-4H3,(H,52,56)/b22-21-.
What are the key properties of (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide?
(Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide has a molecular weight of 784.36 g/mol, XLogP of 14.66, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-(cycloheptylamino)-1-(1-ethylpiperidin-4-yl)-2-oxoethyl]-N-heptadecan-9-yloctadec-9-enamide is sourced from PubChem (CID 169234877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).