About (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide
(E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide (PubChem CID 137307677) has the molecular formula C21H32FN5O2
and a molecular weight of 405.52 g/mol. Its IUPAC name is (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide.
Molecular Properties
| Compound Name | (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide |
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| PubChem CID | 137307677 |
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| Molecular Formula | C21H32FN5O2 |
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| Molecular Weight | 405.52 g/mol |
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| Exact Mass | 405.25 |
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| IUPAC Name | (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide |
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| SMILES | NCC1(N/C=C(O)\C(N)=N\c2ccc(F)cc2)CCC(NC2CCOCC2)CC1 |
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| InChI | InChI=1S/C21H32FN5O2/c22-15-1-3-16(4-2-15)27-20(24)19(28)13-25-21(14-23)9-5-17(6-10-21)26-18-7-11-29-12-8-18/h1-4,13,17-18,25-26,28H,5-12,14,23H2,(H2,24,27)/b19-13+ |
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| InChIKey | GLYZYZQXTCXJCV-CPNJWEJPSA-N |
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| XLogP | 2.21 |
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| TPSA | 117.92 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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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 | 405.52 |
| LogP ≤ 5 | 2.21 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide?
The IUPAC name of (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide (CID 137307677) is (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide.
What is the SMILES notation for (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide?
The canonical SMILES for (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide is NCC1(N/C=C(O)\C(N)=N\c2ccc(F)cc2)CCC(NC2CCOCC2)CC1.
What is the InChIKey of (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide?
The InChIKey is GLYZYZQXTCXJCV-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H32FN5O2/c22-15-1-3-16(4-2-15)27-20(24)19(28)13-25-21(14-23)9-5-17(6-10-21)26-18-7-11-29-12-8-18/h1-4,13,17-18,25-26,28H,5-12,14,23H2,(H2,24,27)/b19-13+.
What are the key properties of (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide?
(E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide has a molecular weight of 405.52 g/mol, XLogP of 2.21, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[1-(aminomethyl)-4-(oxan-4-ylamino)cyclohexyl]amino]-N'-(4-fluorophenyl)-2-hydroxyprop-2-enimidamide is sourced from PubChem (CID 137307677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).