2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide

C27H34Cl2N4O3 — CID 89148971

About 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide

2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide (PubChem CID 89148971) has the molecular formula C27H34Cl2N4O3 and a molecular weight of 533.50 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide
• PubChem CID: 89148971
• Molecular Formula: C27H34Cl2N4O3
• Molecular Weight: 533.50 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide
• SMILES: C=C(NCCOC)c1ccc(N2C3CCC2CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2Cl)C3)nc1
• InChI: InChI=1S/C27H34Cl2N4O3/c1-17(30-11-12-35-4)18-5-10-25(31-16-18)33-21-7-8-22(33)15-20(14-21)32-26(34)27(2,3)36-24-9-6-19(28)13-23(24)29/h5-6,9-10,13,16,20-22,30H,1,7-8,11-12,14-15H2,2-4H3,(H,32,34)
• InChIKey: KMVUZNKMEWTWAS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide?

The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide (CID 89148971) is 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide.

What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide?

The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide is C=C(NCCOC)c1ccc(N2C3CCC2CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2Cl)C3)nc1.

What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide?

The InChIKey is KMVUZNKMEWTWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N4O3/c1-17(30-11-12-35-4)18-5-10-25(31-16-18)33-21-7-8-22(33)15-20(14-21)32-26(34)27(2,3)36-24-9-6-19(28)13-23(24)29/h5-6,9-10,13,16,20-22,30H,1,7-8,11-12,14-15H2,2-4H3,(H,32,34).

What are the key properties of 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide?

2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide has a molecular weight of 533.50 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenoxy)-N-[8-[5-[1-(2-methoxyethylamino)ethenyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide is sourced from PubChem (CID 89148971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).