About N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide
N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (PubChem CID 10929597) has the molecular formula C31H29ClN4O3
and a molecular weight of 541.05 g/mol. Its IUPAC name is N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.
Molecular Properties
| Compound Name | N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide |
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| PubChem CID | 10929597 |
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| Molecular Formula | C31H29ClN4O3 |
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| Molecular Weight | 541.05 g/mol |
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| Exact Mass | 540.19 |
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| IUPAC Name | N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide |
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| SMILES | O=C(N/N=C/c1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1 |
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| InChI | InChI=1S/C31H29ClN4O3/c32-28-18-24(12-13-29(28)37)31(39)34-33-20-25-11-10-23(26-8-4-5-9-27(25)26)19-30(38)36-16-14-35(15-17-36)21-22-6-2-1-3-7-22/h1-13,18,20,37H,14-17,19,21H2,(H,34,39)/b33-20+ |
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| InChIKey | OXNFBAQEROAJOS-FMFFXOCNSA-N |
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| XLogP | 4.85 |
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| TPSA | 85.24 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.05 |
| LogP ≤ 5 | 4.85 |
| 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 N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide (CID 10929597) is N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is O=C(N/N=C/c1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.
What is the InChIKey of N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
The InChIKey is OXNFBAQEROAJOS-FMFFXOCNSA-N. The full InChI is InChI=1S/C31H29ClN4O3/c32-28-18-24(12-13-29(28)37)31(39)34-33-20-25-11-10-23(26-8-4-5-9-27(25)26)19-30(38)36-16-14-35(15-17-36)21-22-6-2-1-3-7-22/h1-13,18,20,37H,14-17,19,21H2,(H,34,39)/b33-20+.
What are the key properties of N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide?
N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide has a molecular weight of 541.05 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]naphthalen-1-yl]methylideneamino]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 10929597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).