N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide

C26H36N4O — CID 162824836

IUPACN-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide
SMILESCN(Cc1ccccc1)C[C@H]1CN2CC[C@@H]1C[C@H]2CNC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H36N4O/c1-28(2)24-11-9-21(10-12-24)26(31)27-16-25-15-22-13-14-30(25)19-23(22)18-29(3)17-20-7-5-4-6-8-20/h4-12,22-23,25H,13-19H2,1-3H3,(H,27,31)/t22-,23+,25+/m1/s1
InChIKeyACSNIGXLJCJPEW-CUYJMHBOSA-N
MW420.60 g/mol
LogP3.32
Rot. Bonds8

About N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide

N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide (PubChem CID 162824836) has the molecular formula C26H36N4O and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide
PubChem CID162824836
Molecular FormulaC26H36N4O
Molecular Weight420.60 g/mol
Exact Mass420.29
IUPAC NameN-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide
SMILESCN(Cc1ccccc1)C[C@H]1CN2CC[C@@H]1C[C@H]2CNC(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C26H36N4O/c1-28(2)24-11-9-21(10-12-24)26(31)27-16-25-15-22-13-14-30(25)19-23(22)18-29(3)17-20-7-5-4-6-8-20/h4-12,22-23,25H,13-19H2,1-3H3,(H,27,31)/t22-,23+,25+/m1/s1
InChIKeyACSNIGXLJCJPEW-CUYJMHBOSA-N
XLogP3.32
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide (CID 162824836) is N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide is CN(Cc1ccccc1)C[C@H]1CN2CC[C@@H]1C[C@H]2CNC(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide?
The InChIKey is ACSNIGXLJCJPEW-CUYJMHBOSA-N. The full InChI is InChI=1S/C26H36N4O/c1-28(2)24-11-9-21(10-12-24)26(31)27-16-25-15-22-13-14-30(25)19-23(22)18-29(3)17-20-7-5-4-6-8-20/h4-12,22-23,25H,13-19H2,1-3H3,(H,27,31)/t22-,23+,25+/m1/s1.
What are the key properties of N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide?
N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide has a molecular weight of 420.60 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4R,5S)-5-[[benzyl(methyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 162824836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).