About (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid
(2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid (PubChem CID 21441639) has the molecular formula C21H21Cl2N5O2
and a molecular weight of 446.34 g/mol. Its IUPAC name is (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid.
Molecular Properties
| Compound Name | (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid |
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| PubChem CID | 21441639 |
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| Molecular Formula | C21H21Cl2N5O2 |
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| Molecular Weight | 446.34 g/mol |
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| Exact Mass | 445.11 |
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| IUPAC Name | (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid |
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| SMILES | CN(C)CC/C(=N/NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1)C(=O)O |
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| InChI | InChI=1S/C21H21Cl2N5O2/c1-28(2)10-9-18(21(29)30)26-27-19-12-24-20(14-5-3-4-6-16(14)23)15-11-13(22)7-8-17(15)25-19/h3-8,11H,9-10,12H2,1-2H3,(H,25,27)(H,29,30)/b26-18- |
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| InChIKey | LYBVQWXPDQUZEC-ITYLOYPMSA-N |
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| XLogP | 3.86 |
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| TPSA | 89.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 446.34 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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 (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid?
The IUPAC name of (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid (CID 21441639) is (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid.
What is the SMILES notation for (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid?
The canonical SMILES for (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid is CN(C)CC/C(=N/NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1)C(=O)O.
What is the InChIKey of (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid?
The InChIKey is LYBVQWXPDQUZEC-ITYLOYPMSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2/c1-28(2)10-9-18(21(29)30)26-27-19-12-24-20(14-5-3-4-6-16(14)23)15-11-13(22)7-8-17(15)25-19/h3-8,11H,9-10,12H2,1-2H3,(H,25,27)(H,29,30)/b26-18-.
What are the key properties of (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid?
(2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid has a molecular weight of 446.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]-4-(dimethylamino)butanoic acid is sourced from PubChem (CID 21441639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).