N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide

C21H23BrN2O2 — CID 2782259

IUPACN-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC2CC3CN(Cc4ccccc4)C2C3Br)cc1
InChIInChI=1S/C21H23BrN2O2/c1-14(25)23-17-7-9-18(10-8-17)26-19-11-16-13-24(21(19)20(16)22)12-15-5-3-2-4-6-15/h2-10,16,19-21H,11-13H2,1H3,(H,23,25)
InChIKeyVXNDOXHKVDFNME-UHFFFAOYSA-N
MW415.33 g/mol
LogP4.06
Rot. Bonds5

About N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide

N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide (PubChem CID 2782259) has the molecular formula C21H23BrN2O2 and a molecular weight of 415.33 g/mol. Its IUPAC name is N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide
PubChem CID2782259
Molecular FormulaC21H23BrN2O2
Molecular Weight415.33 g/mol
Exact Mass414.09
IUPAC NameN-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC2CC3CN(Cc4ccccc4)C2C3Br)cc1
InChIInChI=1S/C21H23BrN2O2/c1-14(25)23-17-7-9-18(10-8-17)26-19-11-16-13-24(21(19)20(16)22)12-15-5-3-2-4-6-15/h2-10,16,19-21H,11-13H2,1H3,(H,23,25)
InChIKeyVXNDOXHKVDFNME-UHFFFAOYSA-N
XLogP4.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide?
The IUPAC name of N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide (CID 2782259) is N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide?
The canonical SMILES for N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide is CC(=O)Nc1ccc(OC2CC3CN(Cc4ccccc4)C2C3Br)cc1.
What is the InChIKey of N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide?
The InChIKey is VXNDOXHKVDFNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2/c1-14(25)23-17-7-9-18(10-8-17)26-19-11-16-13-24(21(19)20(16)22)12-15-5-3-2-4-6-15/h2-10,16,19-21H,11-13H2,1H3,(H,23,25).
What are the key properties of N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide?
N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide has a molecular weight of 415.33 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-benzyl-7-bromo-2-azabicyclo[2.2.1]heptan-6-yl)oxy]phenyl]acetamide is sourced from PubChem (CID 2782259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).