About N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 66896302) has the molecular formula C25H32Cl2N4O3
and a molecular weight of 507.46 g/mol. Its IUPAC name is N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
Molecular Properties
| Compound Name | N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide |
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| PubChem CID | 66896302 |
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| Molecular Formula | C25H32Cl2N4O3 |
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| Molecular Weight | 507.46 g/mol |
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| Exact Mass | 506.19 |
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| IUPAC Name | N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide |
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| SMILES | COCCNc1cc(Cl)c(Cl)c(CN(C(=O)C2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c1 |
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| InChI | InChI=1S/C25H32Cl2N4O3/c1-30-9-6-16(12-23(30)32)20-5-7-28-14-21(20)25(33)31(19-3-4-19)15-17-11-18(29-8-10-34-2)13-22(26)24(17)27/h6,9,11-13,19-21,28-29H,3-5,7-8,10,14-15H2,1-2H3 |
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| InChIKey | RJAJLJQGZUGFPU-UHFFFAOYSA-N |
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| XLogP | 3.63 |
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| TPSA | 75.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.46 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 66896302) is N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is COCCNc1cc(Cl)c(Cl)c(CN(C(=O)C2CNCCC2c2ccn(C)c(=O)c2)C2CC2)c1.
What is the InChIKey of N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is RJAJLJQGZUGFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N4O3/c1-30-9-6-16(12-23(30)32)20-5-7-28-14-21(20)25(33)31(19-3-4-19)15-17-11-18(29-8-10-34-2)13-22(26)24(17)27/h6,9,11-13,19-21,28-29H,3-5,7-8,10,14-15H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 507.46 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[2,3-dichloro-5-(2-methoxyethylamino)phenyl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 66896302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).