N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

C24H37BrN2O2 — CID 108882127

About N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 108882127) has the molecular formula C24H37BrN2O2 and a molecular weight of 465.48 g/mol. Its IUPAC name is N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• PubChem CID: 108882127
• Molecular Formula: C24H37BrN2O2
• Molecular Weight: 465.48 g/mol
• Exact Mass: 464.20
• IUPAC Name: N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
• SMILES: CC1(C)CC2CC(C)(CN2C(=O)NCCCOc2ccc(C(C)(C)C)cc2Br)C1
• InChI: InChI=1S/C24H37BrN2O2/c1-22(2,3)17-8-9-20(19(25)12-17)29-11-7-10-26-21(28)27-16-24(6)14-18(27)13-23(4,5)15-24/h8-9,12,18H,7,10-11,13-16H2,1-6H3,(H,26,28)
• InChIKey: DTHXIBDMNVCEAW-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.48
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?

The IUPAC name of N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 108882127) is N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.

What is the SMILES notation for N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?

The canonical SMILES for N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is CC1(C)CC2CC(C)(CN2C(=O)NCCCOc2ccc(C(C)(C)C)cc2Br)C1.

What is the InChIKey of N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?

The InChIKey is DTHXIBDMNVCEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37BrN2O2/c1-22(2,3)17-8-9-20(19(25)12-17)29-11-7-10-26-21(28)27-16-24(6)14-18(27)13-23(4,5)15-24/h8-9,12,18H,7,10-11,13-16H2,1-6H3,(H,26,28).

What are the key properties of N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?

N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 465.48 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-bromo-4-tert-butylphenoxy)propyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 108882127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).