About 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide
3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 11731304) has the molecular formula C30H28Cl2N4O2
and a molecular weight of 547.49 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
Molecular Properties
| Compound Name | 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide |
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| PubChem CID | 11731304 |
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| Molecular Formula | C30H28Cl2N4O2 |
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| Molecular Weight | 547.49 g/mol |
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| Exact Mass | 546.16 |
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| IUPAC Name | 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide |
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| SMILES | O=C(N/N=C/c1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1 |
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| InChI | InChI=1S/C30H28Cl2N4O2/c31-25-10-5-21(6-11-25)19-35-13-15-36(16-14-35)20-24-8-7-23(26-3-1-2-4-27(24)26)18-33-34-30(38)22-9-12-29(37)28(32)17-22/h1-12,17-18,37H,13-16,19-20H2,(H,34,38)/b33-18+ |
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| InChIKey | TZEWXOHDOBPQQZ-DPNNOFEESA-N |
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| XLogP | 5.93 |
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| TPSA | 68.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.49 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide (CID 11731304) is 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is O=C(N/N=C/c1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is TZEWXOHDOBPQQZ-DPNNOFEESA-N. The full InChI is InChI=1S/C30H28Cl2N4O2/c31-25-10-5-21(6-11-25)19-35-13-15-36(16-14-35)20-24-8-7-23(26-3-1-2-4-27(24)26)18-33-34-30(38)22-9-12-29(37)28(32)17-22/h1-12,17-18,37H,13-16,19-20H2,(H,34,38)/b33-18+.
What are the key properties of 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide?
3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 547.49 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 11731304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).