N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide

C21H23ClN2O — CID 162671305

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C21H23ClN2O/c1-15-7-8-18(22)9-19(15)20(25)23-14-21-10-17(11-21)13-24(21)12-16-5-3-2-4-6-16/h2-9,17H,10-14H2,1H3,(H,23,25)
InChIKeyATYHBQLFSWJVTL-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.04
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide (PubChem CID 162671305) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide
PubChem CID162671305
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide
SMILESCc1ccc(Cl)cc1C(=O)NCC12CC(CN1Cc1ccccc1)C2
InChIInChI=1S/C21H23ClN2O/c1-15-7-8-18(22)9-19(15)20(25)23-14-21-10-17(11-21)13-24(21)12-16-5-3-2-4-6-16/h2-9,17H,10-14H2,1H3,(H,23,25)
InChIKeyATYHBQLFSWJVTL-UHFFFAOYSA-N
XLogP4.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.04
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]-5-chloro-2-methylbenzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide (CID 162671305) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide is Cc1ccc(Cl)cc1C(=O)NCC12CC(CN1Cc1ccccc1)C2.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide?
The InChIKey is ATYHBQLFSWJVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-15-7-8-18(22)9-19(15)20(25)23-14-21-10-17(11-21)13-24(21)12-16-5-3-2-4-6-16/h2-9,17H,10-14H2,1H3,(H,23,25).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-5-chloro-2-methylbenzamide has a molecular weight of 354.88 g/mol, XLogP of 4.04, 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]-5-chloro-2-methylbenzamide is sourced from PubChem (CID 162671305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).