About 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile
4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile (PubChem CID 160831542) has the molecular formula C52H62N10O4
and a molecular weight of 891.13 g/mol. Its IUPAC name is 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile.
Molecular Properties
| Compound Name | 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile |
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| PubChem CID | 160831542 |
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| Molecular Formula | C52H62N10O4 |
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| Molecular Weight | 891.13 g/mol |
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| Exact Mass | 890.50 |
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| IUPAC Name | 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile |
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| SMILES | [C-]#[N+]c1ccc(OC/C=C/CN2CCN(C/C=C/COc3ccc(C#N)cc3)CC2)cc1.[H]/N=C(\N)c1ccc(OC/C=C/CN2CCN(C/C=C/COc3ccc(/C(N)=N/[H])cc3)CC2)cc1 |
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| InChI | InChI=1S/C26H34N6O2.C26H28N4O2/c27-25(28)21-5-9-23(10-6-21)33-19-3-1-13-31-15-17-32(18-16-31)14-2-4-20-34-24-11-7-22(8-12-24)26(29)30;1-28-24-8-12-26(13-9-24)32-21-5-3-15-30-18-16-29(17-19-30)14-2-4-20-31-25-10-6-23(22-27)7-11-25/h1-12H,13-20H2,(H3,27,28)(H3,29,30);2-13H,14-21H2/b3-1+,4-2+;4-2+,5-3+ |
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| InChIKey | SGWALKZTBDLLQV-NRNBUSAPSA-N |
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| XLogP | 6.74 |
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| TPSA | 177.77 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 891.13 |
| LogP ≤ 5 | 6.74 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile?
The IUPAC name of 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile (CID 160831542) is 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile.
What is the SMILES notation for 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile?
The canonical SMILES for 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile is [C-]#[N+]c1ccc(OC/C=C/CN2CCN(C/C=C/COc3ccc(C#N)cc3)CC2)cc1.[H]/N=C(\N)c1ccc(OC/C=C/CN2CCN(C/C=C/COc3ccc(/C(N)=N/[H])cc3)CC2)cc1.
What is the InChIKey of 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile?
The InChIKey is SGWALKZTBDLLQV-NRNBUSAPSA-N. The full InChI is InChI=1S/C26H34N6O2.C26H28N4O2/c27-25(28)21-5-9-23(10-6-21)33-19-3-1-13-31-15-17-32(18-16-31)14-2-4-20-34-24-11-7-22(8-12-24)26(29)30;1-28-24-8-12-26(13-9-24)32-21-5-3-15-30-18-16-29(17-19-30)14-2-4-20-31-25-10-6-23(22-27)7-11-25/h1-12H,13-20H2,(H3,27,28)(H3,29,30);2-13H,14-21H2/b3-1+,4-2+;4-2+,5-3+.
What are the key properties of 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile?
4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile has a molecular weight of 891.13 g/mol, XLogP of 6.74, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-[4-[(E)-4-(4-carbamimidoylphenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzenecarboximidamide;4-[(E)-4-[4-[(E)-4-(4-isocyanophenoxy)but-2-enyl]piperazin-1-yl]but-2-enoxy]benzonitrile is sourced from PubChem (CID 160831542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).