N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide

C28H38Cl2N2O3 — CID 46842347

About N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide

N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide (PubChem CID 46842347) has the molecular formula C28H38Cl2N2O3 and a molecular weight of 521.53 g/mol. Its IUPAC name is N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide
• PubChem CID: 46842347
• Molecular Formula: C28H38Cl2N2O3
• Molecular Weight: 521.53 g/mol
• Exact Mass: 520.23
• IUPAC Name: N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide
• SMILES: CC(C)(C)C(=O)Nc1cc(Cl)ccc1OCCCN1CCC(O)(Cc2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C28H38Cl2N2O3/c1-26(2,3)25(33)31-23-17-22(30)11-12-24(23)35-16-6-14-32-15-13-28(34,27(4,5)19-32)18-20-7-9-21(29)10-8-20/h7-12,17,34H,6,13-16,18-19H2,1-5H3,(H,31,33)
• InChIKey: PTDQXCJXXHJJGM-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide (CID 46842347) is N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cc(Cl)ccc1OCCCN1CCC(O)(Cc2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide?

The InChIKey is PTDQXCJXXHJJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2N2O3/c1-26(2,3)25(33)31-23-17-22(30)11-12-24(23)35-16-6-14-32-15-13-28(34,27(4,5)19-32)18-20-7-9-21(29)10-8-20/h7-12,17,34H,6,13-16,18-19H2,1-5H3,(H,31,33).

What are the key properties of N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide?

N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide has a molecular weight of 521.53 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[3-[4-[(4-chlorophenyl)methyl]-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 46842347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).