3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine

C23H27Cl2FN4O — CID 123805943

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine (PubChem CID 123805943) has the molecular formula C23H27Cl2FN4O and a molecular weight of 465.40 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine
• PubChem CID: 123805943
• Molecular Formula: C23H27Cl2FN4O
• Molecular Weight: 465.40 g/mol
• Exact Mass: 464.15
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine
• SMILES: C/N=C/C(/C=C/c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1)C1CCNCC1
• InChI: InChI=1S/C23H27Cl2FN4O/c1-14(21-18(24)5-6-19(26)22(21)25)31-20-11-15(12-30-23(20)27)3-4-17(13-28-2)16-7-9-29-10-8-16/h3-6,11-14,16-17,29H,7-10H2,1-2H3,(H2,27,30)/b4-3+,28-13+
• InChIKey: BCYJYQCOSGARIR-MJBMYMHESA-N
• XLogP: 5.58
• TPSA: 72.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.40
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine (CID 123805943) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine.

What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine?

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine is C/N=C/C(/C=C/c1cnc(N)c(OC(C)c2c(Cl)ccc(F)c2Cl)c1)C1CCNCC1.

What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine?

The InChIKey is BCYJYQCOSGARIR-MJBMYMHESA-N. The full InChI is InChI=1S/C23H27Cl2FN4O/c1-14(21-18(24)5-6-19(26)22(21)25)31-20-11-15(12-30-23(20)27)3-4-17(13-28-2)16-7-9-29-10-8-16/h3-6,11-14,16-17,29H,7-10H2,1-2H3,(H2,27,30)/b4-3+,28-13+.

What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine?

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine has a molecular weight of 465.40 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[(E)-4-methylimino-3-piperidin-4-ylbut-1-enyl]pyridin-2-amine is sourced from PubChem (CID 123805943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).