About N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide
N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide (PubChem CID 166984738) has the molecular formula C22H29ClN6O
and a molecular weight of 428.97 g/mol. Its IUPAC name is N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide.
Molecular Properties
| Compound Name | N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide |
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| PubChem CID | 166984738 |
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| Molecular Formula | C22H29ClN6O |
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| Molecular Weight | 428.97 g/mol |
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| Exact Mass | 428.21 |
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| IUPAC Name | N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide |
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| SMILES | [H]/N=C(\C(=O)NCCN(N)/C(=C\N)C(C)C)c1ccccc1NCc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C22H29ClN6O/c1-15(2)20(13-24)29(26)12-11-27-22(30)21(25)18-5-3-4-6-19(18)28-14-16-7-9-17(23)10-8-16/h3-10,13,15,25,28H,11-12,14,24,26H2,1-2H3,(H,27,30)/b20-13-,25-21- |
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| InChIKey | KPVHZOOWIWCRAE-PFSSCRSKSA-N |
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| XLogP | 3.07 |
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| TPSA | 120.26 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 30 |
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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 | 428.97 |
| LogP ≤ 5 | 3.07 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide?
The IUPAC name of N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide (CID 166984738) is N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide.
What is the SMILES notation for N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide?
The canonical SMILES for N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide is [H]/N=C(\C(=O)NCCN(N)/C(=C\N)C(C)C)c1ccccc1NCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide?
The InChIKey is KPVHZOOWIWCRAE-PFSSCRSKSA-N. The full InChI is InChI=1S/C22H29ClN6O/c1-15(2)20(13-24)29(26)12-11-27-22(30)21(25)18-5-3-4-6-19(18)28-14-16-7-9-17(23)10-8-16/h3-10,13,15,25,28H,11-12,14,24,26H2,1-2H3,(H,27,30)/b20-13-,25-21-.
What are the key properties of N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide?
N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide has a molecular weight of 428.97 g/mol, XLogP of 3.07, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[amino-[(Z)-1-amino-3-methylbut-1-en-2-yl]amino]ethyl]-2-[2-[(4-chlorophenyl)methylamino]phenyl]-2-iminoacetamide is sourced from PubChem (CID 166984738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).