About 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane
4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane (PubChem CID 143535874) has the molecular formula C29H41ClN4O3
and a molecular weight of 529.13 g/mol. Its IUPAC name is 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane.
Molecular Properties
| Compound Name | 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane |
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| PubChem CID | 143535874 |
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| Molecular Formula | C29H41ClN4O3 |
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| Molecular Weight | 529.13 g/mol |
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| Exact Mass | 528.29 |
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| IUPAC Name | 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane |
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| SMILES | CCN1CCN(C)CC1.CCOC.Nc1ccc(Cl)cc1C1=CC(c2cccc(C=O)c2)N(C=O)CC1 |
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| InChI | InChI=1S/C19H17ClN2O2.C7H16N2.C3H8O/c20-16-4-5-18(21)17(10-16)14-6-7-22(12-24)19(9-14)15-3-1-2-13(8-15)11-23;1-3-9-6-4-8(2)5-7-9;1-3-4-2/h1-5,8-12,19H,6-7,21H2;3-7H2,1-2H3;3H2,1-2H3 |
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| InChIKey | KXLFURXBUKTMIC-UHFFFAOYSA-N |
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| XLogP | 4.63 |
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| TPSA | 79.11 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 529.13 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane?
The IUPAC name of 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane (CID 143535874) is 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane.
What is the SMILES notation for 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane?
The canonical SMILES for 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane is CCN1CCN(C)CC1.CCOC.Nc1ccc(Cl)cc1C1=CC(c2cccc(C=O)c2)N(C=O)CC1.
What is the InChIKey of 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane?
The InChIKey is KXLFURXBUKTMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2.C7H16N2.C3H8O/c20-16-4-5-18(21)17(10-16)14-6-7-22(12-24)19(9-14)15-3-1-2-13(8-15)11-23;1-3-9-6-4-8(2)5-7-9;1-3-4-2/h1-5,8-12,19H,6-7,21H2;3-7H2,1-2H3;3H2,1-2H3.
What are the key properties of 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane?
4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane has a molecular weight of 529.13 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chlorophenyl)-6-(3-formylphenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;1-ethyl-4-methylpiperazine;methoxyethane is sourced from PubChem (CID 143535874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).