2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol

C28H38Cl2N4O2 — CID 123766052

About 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol

2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol (PubChem CID 123766052) has the molecular formula C28H38Cl2N4O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol.

Molecular Properties

• Compound Name: 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol
• PubChem CID: 123766052
• Molecular Formula: C28H38Cl2N4O2
• Molecular Weight: 533.54 g/mol
• Exact Mass: 532.24
• IUPAC Name: 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol
• SMILES: CCc1c(NCC2CCOCC2)ccc(Cl)c1-c1cc(NC2CCC(/C=N/CCO)CC2)ncc1Cl
• InChI: InChI=1S/C28H38Cl2N4O2/c1-2-22-26(32-17-20-9-13-36-14-10-20)8-7-24(29)28(22)23-15-27(33-18-25(23)30)34-21-5-3-19(4-6-21)16-31-11-12-35/h7-8,15-16,18-21,32,35H,2-6,9-14,17H2,1H3,(H,33,34)/b31-16+
• InChIKey: CZBIDZDPLXUVJV-WCMJOSRZSA-N
• XLogP: 6.49
• TPSA: 78.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol?

The IUPAC name of 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol (CID 123766052) is 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol.

What is the SMILES notation for 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol?

The canonical SMILES for 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol is CCc1c(NCC2CCOCC2)ccc(Cl)c1-c1cc(NC2CCC(/C=N/CCO)CC2)ncc1Cl.

What is the InChIKey of 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol?

The InChIKey is CZBIDZDPLXUVJV-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H38Cl2N4O2/c1-2-22-26(32-17-20-9-13-36-14-10-20)8-7-24(29)28(22)23-15-27(33-18-25(23)30)34-21-5-3-19(4-6-21)16-31-11-12-35/h7-8,15-16,18-21,32,35H,2-6,9-14,17H2,1H3,(H,33,34)/b31-16+.

What are the key properties of 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol?

2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol has a molecular weight of 533.54 g/mol, XLogP of 6.49, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[5-chloro-4-[6-chloro-2-ethyl-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methylideneamino]ethanol is sourced from PubChem (CID 123766052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).