About (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide
(2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide (PubChem CID 169199761) has the molecular formula C24H33NO2
and a molecular weight of 367.53 g/mol. Its IUPAC name is (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide.
Molecular Properties
| Compound Name | (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide |
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| PubChem CID | 169199761 |
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| Molecular Formula | C24H33NO2 |
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| Molecular Weight | 367.53 g/mol |
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| Exact Mass | 367.25 |
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| IUPAC Name | (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide |
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| SMILES | C=C/C(=C\c1cc(OC)cc(C2=CCC(C)(C)CC2)c1C)C(=O)NC(C)C |
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| InChI | InChI=1S/C24H33NO2/c1-8-18(23(26)25-16(2)3)13-20-14-21(27-7)15-22(17(20)4)19-9-11-24(5,6)12-10-19/h8-9,13-16H,1,10-12H2,2-7H3,(H,25,26)/b18-13+ |
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| InChIKey | AATHHDNXQAUFQJ-QGOAFFKASA-N |
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| XLogP | 5.69 |
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| TPSA | 38.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 367.53 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide?
The IUPAC name of (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide (CID 169199761) is (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide.
What is the SMILES notation for (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide?
The canonical SMILES for (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide is C=C/C(=C\c1cc(OC)cc(C2=CCC(C)(C)CC2)c1C)C(=O)NC(C)C.
What is the InChIKey of (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide?
The InChIKey is AATHHDNXQAUFQJ-QGOAFFKASA-N. The full InChI is InChI=1S/C24H33NO2/c1-8-18(23(26)25-16(2)3)13-20-14-21(27-7)15-22(17(20)4)19-9-11-24(5,6)12-10-19/h8-9,13-16H,1,10-12H2,2-7H3,(H,25,26)/b18-13+.
What are the key properties of (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide?
(2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide has a molecular weight of 367.53 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-(4,4-dimethylcyclohexen-1-yl)-5-methoxy-2-methylphenyl]methylidene]-N-propan-2-ylbut-3-enamide is sourced from PubChem (CID 169199761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).