About (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine
(E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine (PubChem CID 143482944) has the molecular formula C33H48F2N2O
and a molecular weight of 526.76 g/mol. Its IUPAC name is (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine.
Molecular Properties
| Compound Name | (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine |
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| PubChem CID | 143482944 |
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| Molecular Formula | C33H48F2N2O |
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| Molecular Weight | 526.76 g/mol |
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| Exact Mass | 526.37 |
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| IUPAC Name | (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine |
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| SMILES | CC/C=C(\C1CN(Cc2ccc(F)cc2F)CCO1)N(Cc1ccc(CCCCCC)c(C)c1)CC(C)C |
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| InChI | InChI=1S/C33H48F2N2O/c1-6-8-9-10-12-28-14-13-27(19-26(28)5)22-37(21-25(3)4)32(11-7-2)33-24-36(17-18-38-33)23-29-15-16-30(34)20-31(29)35/h11,13-16,19-20,25,33H,6-10,12,17-18,21-24H2,1-5H3/b32-11+ |
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| InChIKey | DFVKRQLXXWLBNV-MPRHAZATSA-N |
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| XLogP | 8.05 |
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| TPSA | 15.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.76 |
| LogP ≤ 5 | 8.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine?
The IUPAC name of (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine (CID 143482944) is (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine.
What is the SMILES notation for (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine?
The canonical SMILES for (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine is CC/C=C(\C1CN(Cc2ccc(F)cc2F)CCO1)N(Cc1ccc(CCCCCC)c(C)c1)CC(C)C.
What is the InChIKey of (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine?
The InChIKey is DFVKRQLXXWLBNV-MPRHAZATSA-N. The full InChI is InChI=1S/C33H48F2N2O/c1-6-8-9-10-12-28-14-13-27(19-26(28)5)22-37(21-25(3)4)32(11-7-2)33-24-36(17-18-38-33)23-29-15-16-30(34)20-31(29)35/h11,13-16,19-20,25,33H,6-10,12,17-18,21-24H2,1-5H3/b32-11+.
What are the key properties of (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine?
(E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine has a molecular weight of 526.76 g/mol, XLogP of 8.05, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]-N-[(4-hexyl-3-methylphenyl)methyl]-N-(2-methylpropyl)but-1-en-1-amine is sourced from PubChem (CID 143482944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).