About [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate
[4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate (PubChem CID 66742592) has the molecular formula C30H37N3O4
and a molecular weight of 503.64 g/mol. Its IUPAC name is [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate.
Molecular Properties
| Compound Name | [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate |
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| PubChem CID | 66742592 |
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| Molecular Formula | C30H37N3O4 |
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| Molecular Weight | 503.64 g/mol |
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| Exact Mass | 503.28 |
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| IUPAC Name | [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate |
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| SMILES | CN(C)c1ccc(C=C2CCCC(C(=O)C=Cc3ccc(OC(=O)C(N)CCCCN)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C30H37N3O4/c1-33(2)24-14-9-22(10-15-24)20-23-6-5-7-26(29(23)35)28(34)18-13-21-11-16-25(17-12-21)37-30(36)27(32)8-3-4-19-31/h9-18,20,26-27H,3-8,19,31-32H2,1-2H3 |
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| InChIKey | HZANWPCWOWMLPZ-UHFFFAOYSA-N |
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| XLogP | 4.15 |
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| TPSA | 115.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.64 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate?
The IUPAC name of [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate (CID 66742592) is [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate.
What is the SMILES notation for [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate?
The canonical SMILES for [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate is CN(C)c1ccc(C=C2CCCC(C(=O)C=Cc3ccc(OC(=O)C(N)CCCCN)cc3)C2=O)cc1.
What is the InChIKey of [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate?
The InChIKey is HZANWPCWOWMLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-33(2)24-14-9-22(10-15-24)20-23-6-5-7-26(29(23)35)28(34)18-13-21-11-16-25(17-12-21)37-30(36)27(32)8-3-4-19-31/h9-18,20,26-27H,3-8,19,31-32H2,1-2H3.
What are the key properties of [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate?
[4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate has a molecular weight of 503.64 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[3-[[4-(dimethylamino)phenyl]methylidene]-2-oxocyclohexyl]-3-oxoprop-1-enyl]phenyl] 2,6-diaminohexanoate is sourced from PubChem (CID 66742592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).