N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine

C24H23Cl3N4O2 — CID 167155914

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
• PubChem CID: 167155914
• Molecular Formula: C24H23Cl3N4O2
• Molecular Weight: 505.83 g/mol
• Exact Mass: 504.09
• IUPAC Name: N-[2-(6-chloropyridine-3-carboximidoyl)-4-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]oxan-2-amine
• SMILES: [H]/N=C(\c1ccc(Cl)nc1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)ccc1NC1CCCCO1
• 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
• InChIKey: OAPBWDQIPSGQOL-OHHSOZABSA-N
• XLogP: 6.93
• TPSA: 80.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).