N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C24H31BrN2O2 — CID 22049496

About N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22049496) has the molecular formula C24H31BrN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 22049496
• Molecular Formula: C24H31BrN2O2
• Molecular Weight: 459.43 g/mol
• Exact Mass: 458.16
• IUPAC Name: N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cccc(C2CCN(CCCOc3ccccc3Br)CC2)c1
• InChI: InChI=1S/C24H31BrN2O2/c1-18(2)24(28)26-21-8-5-7-20(17-21)19-11-14-27(15-12-19)13-6-16-29-23-10-4-3-9-22(23)25/h3-5,7-10,17-19H,6,11-16H2,1-2H3,(H,26,28)
• InChIKey: PUTWTUIXKXGSPA-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.43
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22049496) is N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCOc3ccccc3Br)CC2)c1.

What is the InChIKey of N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is PUTWTUIXKXGSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O2/c1-18(2)24(28)26-21-8-5-7-20(17-21)19-11-14-27(15-12-19)13-6-16-29-23-10-4-3-9-22(23)25/h3-5,7-10,17-19H,6,11-16H2,1-2H3,(H,26,28).

What are the key properties of N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 459.43 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(2-bromophenoxy)propyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22049496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).