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

C23H28N2O — CID 162797042

IUPACN-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
SMILESCC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H28N2O/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/h3-11,17,21-22H,2,12-16H2,1H3,(H,24,26)/t17-,21+,22-/m1/s1
InChIKeyVIGHBXUSXBPOTG-VOQZNFBZSA-N
MW348.49 g/mol
LogP4.20
Rot. Bonds5

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

N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide (PubChem CID 162797042) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
PubChem CID162797042
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC NameN-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
SMILESCC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H28N2O/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/h3-11,17,21-22H,2,12-16H2,1H3,(H,24,26)/t17-,21+,22-/m1/s1
InChIKeyVIGHBXUSXBPOTG-VOQZNFBZSA-N
XLogP4.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide with MolForge

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Related Compounds

N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 73149338
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 11943061
N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide
CID 11141157
N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide
CID 11808799
4-(dimethylamino)-N-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736070
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide
CID 162824836
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 11943041
N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360416
N-[[(2R,4S,5R)-5-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 40779906
4-(dimethylamino)-N-[[(2R,4R,5S)-5-[(4-phenylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 163086874
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopropanecarboxamide
CID 74736198

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide?
The IUPAC name of N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide (CID 162797042) is N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide is CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide?
The InChIKey is VIGHBXUSXBPOTG-VOQZNFBZSA-N. The full InChI is InChI=1S/C23H28N2O/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/h3-11,17,21-22H,2,12-16H2,1H3,(H,24,26)/t17-,21+,22-/m1/s1.
What are the key properties of N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide?
N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide has a molecular weight of 348.49 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide is sourced from PubChem (CID 162797042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).