N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide

C21H24N2O — CID 162660990

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC23CC(CN2Cc2ccccc2)C3)c1
InChIInChI=1S/C21H24N2O/c1-16-6-5-9-19(10-16)20(24)22-15-21-11-18(12-21)14-23(21)13-17-7-3-2-4-8-17/h2-10,18H,11-15H2,1H3,(H,22,24)
InChIKeyXGBLBQKNQNJNBD-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.39
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide (PubChem CID 162660990) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide
PubChem CID162660990
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC23CC(CN2Cc2ccccc2)C3)c1
InChIInChI=1S/C21H24N2O/c1-16-6-5-9-19(10-16)20(24)22-15-21-11-18(12-21)14-23(21)13-17-7-3-2-4-8-17/h2-10,18H,11-15H2,1H3,(H,22,24)
InChIKeyXGBLBQKNQNJNBD-UHFFFAOYSA-N
XLogP3.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.39
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]-3-methylbenzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide (CID 162660990) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide is Cc1cccc(C(=O)NCC23CC(CN2Cc2ccccc2)C3)c1.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide?
The InChIKey is XGBLBQKNQNJNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-16-6-5-9-19(10-16)20(24)22-15-21-11-18(12-21)14-23(21)13-17-7-3-2-4-8-17/h2-10,18H,11-15H2,1H3,(H,22,24).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-methylbenzamide has a molecular weight of 320.44 g/mol, XLogP of 3.39, 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]-3-methylbenzamide is sourced from PubChem (CID 162660990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).