N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

C32H38BrClN2O2 — CID 22048947

About N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide

N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (PubChem CID 22048947) has the molecular formula C32H38BrClN2O2 and a molecular weight of 598.03 g/mol. Its IUPAC name is N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• PubChem CID: 22048947
• Molecular Formula: C32H38BrClN2O2
• Molecular Weight: 598.03 g/mol
• Exact Mass: 596.18
• IUPAC Name: N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cccc(C2CCN(CCCCC(Oc3ccc(Br)cc3)c3ccc(Cl)cc3)CC2)c1
• InChI: InChI=1S/C32H38BrClN2O2/c1-23(2)32(37)35-29-7-5-6-26(22-29)24-17-20-36(21-18-24)19-4-3-8-31(25-9-13-28(34)14-10-25)38-30-15-11-27(33)12-16-30/h5-7,9-16,22-24,31H,3-4,8,17-21H2,1-2H3,(H,35,37)
• InChIKey: RAQISMKRINODGW-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.03
LogP ≤ 5	8.87
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-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide (CID 22048947) is N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(C2CCN(CCCCC(Oc3ccc(Br)cc3)c3ccc(Cl)cc3)CC2)c1.

What is the InChIKey of N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

The InChIKey is RAQISMKRINODGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrClN2O2/c1-23(2)32(37)35-29-7-5-6-26(22-29)24-17-20-36(21-18-24)19-4-3-8-31(25-9-13-28(34)14-10-25)38-30-15-11-27(33)12-16-30/h5-7,9-16,22-24,31H,3-4,8,17-21H2,1-2H3,(H,35,37).

What are the key properties of N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide?

N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide has a molecular weight of 598.03 g/mol, XLogP of 8.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[5-(4-bromophenoxy)-5-(4-chlorophenyl)pentyl]piperidin-4-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 22048947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).