About 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide
3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide (PubChem CID 10160636) has the molecular formula C24H25N7O2
and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide.
Molecular Properties
| Compound Name | 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide |
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| PubChem CID | 10160636 |
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| Molecular Formula | C24H25N7O2 |
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| Molecular Weight | 443.51 g/mol |
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| Exact Mass | 443.21 |
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| IUPAC Name | 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide |
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| SMILES | N#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(C(N)=O)c1 |
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| InChI | InChI=1S/C24H25N7O2/c25-16-29-24(31-21-5-1-3-18(13-21)23(26)33)30-20-8-6-17(7-9-20)10-12-28-15-22(32)19-4-2-11-27-14-19/h1-9,11,13-14,22,28,32H,10,12,15H2,(H2,26,33)(H2,29,30,31)/t22-/m0/s1 |
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| InChIKey | UPWFWUGEOVNJIM-QFIPXVFZSA-N |
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| XLogP | 2.22 |
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| TPSA | 148.45 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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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 | 443.51 |
| LogP ≤ 5 | 2.22 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide?
The IUPAC name of 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide (CID 10160636) is 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide.
What is the SMILES notation for 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide?
The canonical SMILES for 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide is N#CN/C(=N\c1ccc(CCNC[C@H](O)c2cccnc2)cc1)Nc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide?
The InChIKey is UPWFWUGEOVNJIM-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N7O2/c25-16-29-24(31-21-5-1-3-18(13-21)23(26)33)30-20-8-6-17(7-9-20)10-12-28-15-22(32)19-4-2-11-27-14-19/h1-9,11,13-14,22,28,32H,10,12,15H2,(H2,26,33)(H2,29,30,31)/t22-/m0/s1.
What are the key properties of 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide?
3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide has a molecular weight of 443.51 g/mol, XLogP of 2.22, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-cyano-N'-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]carbamimidoyl]amino]benzamide is sourced from PubChem (CID 10160636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).