About N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide
N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide (PubChem CID 10864579) has the molecular formula C31H26ClN5O3
and a molecular weight of 552.03 g/mol. Its IUPAC name is N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide.
Molecular Properties
| Compound Name | N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide |
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| PubChem CID | 10864579 |
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| Molecular Formula | C31H26ClN5O3 |
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| Molecular Weight | 552.03 g/mol |
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| Exact Mass | 551.17 |
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| IUPAC Name | N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide |
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| SMILES | N#Cc1cc(C(=O)N/N=C/c2ccc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c3ccccc23)ccc1O |
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| InChI | InChI=1S/C31H26ClN5O3/c32-25-9-5-21(6-10-25)20-36-13-15-37(16-14-36)31(40)28-11-7-23(26-3-1-2-4-27(26)28)19-34-35-30(39)22-8-12-29(38)24(17-22)18-33/h1-12,17,19,38H,13-16,20H2,(H,35,39)/b34-19+ |
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| InChIKey | HLSGRNJKJJOHAN-ALQBTCKLSA-N |
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| XLogP | 4.79 |
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| TPSA | 109.03 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 552.03 |
| LogP ≤ 5 | 4.79 |
| 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 N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide (CID 10864579) is N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide is N#Cc1cc(C(=O)N/N=C/c2ccc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c3ccccc23)ccc1O.
What is the InChIKey of N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
The InChIKey is HLSGRNJKJJOHAN-ALQBTCKLSA-N. The full InChI is InChI=1S/C31H26ClN5O3/c32-25-9-5-21(6-10-25)20-36-13-15-37(16-14-36)31(40)28-11-7-23(26-3-1-2-4-27(26)28)19-34-35-30(39)22-8-12-29(38)24(17-22)18-33/h1-12,17,19,38H,13-16,20H2,(H,35,39)/b34-19+.
What are the key properties of N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide?
N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide has a molecular weight of 552.03 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]naphthalen-1-yl]methylideneamino]-3-cyano-4-hydroxybenzamide is sourced from PubChem (CID 10864579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).