About (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one
(E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one (PubChem CID 144886099) has the molecular formula C26H45N3O2
and a molecular weight of 431.67 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one.
Molecular Properties
| Compound Name | (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one |
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| PubChem CID | 144886099 |
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| Molecular Formula | C26H45N3O2 |
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| Molecular Weight | 431.67 g/mol |
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| Exact Mass | 431.35 |
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| IUPAC Name | (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one |
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| SMILES | CC#CC(=O)N1CCC(C(C)C)CC1.CC(C)C1CCN(C(=O)/C=C/CN(C)C)CC1 |
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| InChI | InChI=1S/C14H26N2O.C12H19NO/c1-12(2)13-7-10-16(11-8-13)14(17)6-5-9-15(3)4;1-4-5-12(14)13-8-6-11(7-9-13)10(2)3/h5-6,12-13H,7-11H2,1-4H3;10-11H,6-9H2,1-3H3/b6-5+; |
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| InChIKey | FISMBSRENLGCMB-IPZCTEOASA-N |
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| XLogP | 3.90 |
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| TPSA | 43.86 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 31 |
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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 | 431.67 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one (CID 144886099) is (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCC(C(C)C)CC1.CC(C)C1CCN(C(=O)/C=C/CN(C)C)CC1.
What is the InChIKey of (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one?
The InChIKey is FISMBSRENLGCMB-IPZCTEOASA-N. The full InChI is InChI=1S/C14H26N2O.C12H19NO/c1-12(2)13-7-10-16(11-8-13)14(17)6-5-9-15(3)4;1-4-5-12(14)13-8-6-11(7-9-13)10(2)3/h5-6,12-13H,7-11H2,1-4H3;10-11H,6-9H2,1-3H3/b6-5+;.
What are the key properties of (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one?
(E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one has a molecular weight of 431.67 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one;1-(4-propan-2-ylpiperidin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 144886099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).