About 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide
4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide (PubChem CID 134567414) has the molecular formula C31H34N4O3
and a molecular weight of 510.64 g/mol. Its IUPAC name is 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide.
Molecular Properties
| Compound Name | 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide |
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| PubChem CID | 134567414 |
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| Molecular Formula | C31H34N4O3 |
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| Molecular Weight | 510.64 g/mol |
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| Exact Mass | 510.26 |
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| IUPAC Name | 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide |
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| SMILES | [H]/N=C(/c1ccc(OC2CC3CCC(C2)N3C2COC2)cc1)c1cc(C(=O)NCc2ccccc2)ccc1N |
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| InChI | InChI=1S/C31H34N4O3/c32-29-13-8-22(31(36)34-17-20-4-2-1-3-5-20)14-28(29)30(33)21-6-11-26(12-7-21)38-27-15-23-9-10-24(16-27)35(23)25-18-37-19-25/h1-8,11-14,23-25,27,33H,9-10,15-19,32H2,(H,34,36)/b33-30- |
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| InChIKey | OYYXEOMFLIBBBU-MEIHLTSWSA-N |
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| XLogP | 4.39 |
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| TPSA | 100.67 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.64 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide?
The IUPAC name of 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide (CID 134567414) is 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide.
What is the SMILES notation for 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide?
The canonical SMILES for 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide is [H]/N=C(/c1ccc(OC2CC3CCC(C2)N3C2COC2)cc1)c1cc(C(=O)NCc2ccccc2)ccc1N.
What is the InChIKey of 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide?
The InChIKey is OYYXEOMFLIBBBU-MEIHLTSWSA-N. The full InChI is InChI=1S/C31H34N4O3/c32-29-13-8-22(31(36)34-17-20-4-2-1-3-5-20)14-28(29)30(33)21-6-11-26(12-7-21)38-27-15-23-9-10-24(16-27)35(23)25-18-37-19-25/h1-8,11-14,23-25,27,33H,9-10,15-19,32H2,(H,34,36)/b33-30-.
What are the key properties of 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide?
4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide has a molecular weight of 510.64 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide is sourced from PubChem (CID 134567414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).