About (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane
(2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane (PubChem CID 145378576) has the molecular formula C27H44N4O
and a molecular weight of 440.68 g/mol. Its IUPAC name is (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane.
Molecular Properties
| Compound Name | (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane |
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| PubChem CID | 145378576 |
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| Molecular Formula | C27H44N4O |
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| Molecular Weight | 440.68 g/mol |
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| Exact Mass | 440.35 |
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| IUPAC Name | (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane |
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| SMILES | CCCCCCCC.[H]/N=C(\N)N1CCC[C@H]1C(=C)O/N=C(C)/C(=C/C)c1ccccc1C |
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| InChI | InChI=1S/C19H26N4O.C8H18/c1-5-16(17-10-7-6-9-13(17)2)14(3)22-24-15(4)18-11-8-12-23(18)19(20)21;1-3-5-7-8-6-4-2/h5-7,9-10,18H,4,8,11-12H2,1-3H3,(H3,20,21);3-8H2,1-2H3/b16-5-,22-14+;/t18-;/m0./s1 |
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| InChIKey | UBTASKSYOCGQSZ-LCMFJFSUSA-N |
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| XLogP | 7.03 |
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| TPSA | 74.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 440.68 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane?
The IUPAC name of (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane (CID 145378576) is (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane.
What is the SMILES notation for (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane?
The canonical SMILES for (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane is CCCCCCCC.[H]/N=C(\N)N1CCC[C@H]1C(=C)O/N=C(C)/C(=C/C)c1ccccc1C.
What is the InChIKey of (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane?
The InChIKey is UBTASKSYOCGQSZ-LCMFJFSUSA-N. The full InChI is InChI=1S/C19H26N4O.C8H18/c1-5-16(17-10-7-6-9-13(17)2)14(3)22-24-15(4)18-11-8-12-23(18)19(20)21;1-3-5-7-8-6-4-2/h5-7,9-10,18H,4,8,11-12H2,1-3H3,(H3,20,21);3-8H2,1-2H3/b16-5-,22-14+;/t18-;/m0./s1.
What are the key properties of (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane?
(2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane has a molecular weight of 440.68 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(E)-[(E)-3-(2-methylphenyl)pent-3-en-2-ylidene]amino]oxyethenyl]pyrrolidine-1-carboximidamide;octane is sourced from PubChem (CID 145378576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).