N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide

C20H20BrClN2O — CID 162648256

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(Br)cc1Cl
InChIInChI=1S/C20H20BrClN2O/c21-16-6-7-17(18(22)8-16)19(25)23-13-20-9-15(10-20)12-24(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,23,25)
InChIKeyFLSKLXTXINNJKF-UHFFFAOYSA-N
MW419.75 g/mol
LogP4.50
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide (PubChem CID 162648256) has the molecular formula C20H20BrClN2O and a molecular weight of 419.75 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide
PubChem CID162648256
Molecular FormulaC20H20BrClN2O
Molecular Weight419.75 g/mol
Exact Mass418.04
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(Br)cc1Cl
InChIInChI=1S/C20H20BrClN2O/c21-16-6-7-17(18(22)8-16)19(25)23-13-20-9-15(10-20)12-24(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,23,25)
InChIKeyFLSKLXTXINNJKF-UHFFFAOYSA-N
XLogP4.50
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.75
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide (CID 162648256) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide is O=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide?
The InChIKey is FLSKLXTXINNJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O/c21-16-6-7-17(18(22)8-16)19(25)23-13-20-9-15(10-20)12-24(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,23,25).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide has a molecular weight of 419.75 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide is sourced from PubChem (CID 162648256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).