About N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine
N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine (PubChem CID 167155914) has the molecular formula C24H23Cl3N4O2
and a molecular weight of 505.83 g/mol. Its IUPAC name is N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine.
Molecular Properties
| Compound Name | N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine |
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| PubChem CID | 167155914 |
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| Molecular Formula | C24H23Cl3N4O2 |
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| Molecular Weight | 505.83 g/mol |
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| Exact Mass | 504.09 |
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| IUPAC Name | N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine |
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| SMILES | [H]/N=C(\c1ccc(Cl)nc1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1NC1CCCCO1 |
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| InChI | InChI=1S/C24H23Cl3N4O2/c1-14(23-18(25)12-29-13-19(23)26)33-16-6-7-20(31-22-4-2-3-9-32-22)17(10-16)24(28)15-5-8-21(27)30-11-15/h5-8,10-14,22,28,31H,2-4,9H2,1H3/b28-24+/t14-,22?/m1/s1 |
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| InChIKey | OAPBWDQIPSGQOL-OHHSOZABSA-N |
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| XLogP | 6.93 |
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| TPSA | 80.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.83 |
| LogP ≤ 5 | 6.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine?
The IUPAC name of N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine (CID 167155914) is N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine.
What is the SMILES notation for N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine?
The canonical SMILES for N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine is [H]/N=C(\c1ccc(Cl)nc1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1NC1CCCCO1.
What is the InChIKey of N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine?
The InChIKey is OAPBWDQIPSGQOL-OHHSOZABSA-N. The full InChI is InChI=1S/C24H23Cl3N4O2/c1-14(23-18(25)12-29-13-19(23)26)33-16-6-7-20(31-22-4-2-3-9-32-22)17(10-16)24(28)15-5-8-21(27)30-11-15/h5-8,10-14,22,28,31H,2-4,9H2,1H3/b28-24+/t14-,22?/m1/s1.
What are the key properties of N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine?
N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine has a molecular weight of 505.83 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine is sourced from PubChem (CID 167155914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).