N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide

C23H26N2O — CID 11943061

IUPACN-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H26N2O/c1-2-17-16-25-13-12-21(17)14-22(25)15-24-23(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h2-11,17,21-22H,1,12-16H2,(H,24,26)/t17-,21-,22+/m0/s1
InChIKeyPACROSSDXDNKMP-BULFRSBZSA-N
MW346.47 g/mol
LogP3.98
Rot. Bonds5

About N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide

N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide (PubChem CID 11943061) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
PubChem CID11943061
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC NameN-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H26N2O/c1-2-17-16-25-13-12-21(17)14-22(25)15-24-23(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h2-11,17,21-22H,1,12-16H2,(H,24,26)/t17-,21-,22+/m0/s1
InChIKeyPACROSSDXDNKMP-BULFRSBZSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide?
The IUPAC name of N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide (CID 11943061) is N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide?
The InChIKey is PACROSSDXDNKMP-BULFRSBZSA-N. The full InChI is InChI=1S/C23H26N2O/c1-2-17-16-25-13-12-21(17)14-22(25)15-24-23(26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h2-11,17,21-22H,1,12-16H2,(H,24,26)/t17-,21-,22+/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide?
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide has a molecular weight of 346.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide is sourced from PubChem (CID 11943061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).