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

C18H27N3O — CID 11141157

IUPACN-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccccc1NC
InChIInChI=1S/C18H27N3O/c1-3-13-12-21-9-8-14(13)10-15(21)11-20-18(22)16-6-4-5-7-17(16)19-2/h4-7,13-15,19H,3,8-12H2,1-2H3,(H,20,22)/t13-,14-,15-/m0/s1
InChIKeyNYFVAYPGCLWPLT-KKUMJFAQSA-N
MW301.43 g/mol
LogP2.58
Rot. Bonds5

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

N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide (PubChem CID 11141157) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide.

Molecular Properties

Compound NameN-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide
PubChem CID11141157
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccccc1NC
InChIInChI=1S/C18H27N3O/c1-3-13-12-21-9-8-14(13)10-15(21)11-20-18(22)16-6-4-5-7-17(16)19-2/h4-7,13-15,19H,3,8-12H2,1-2H3,(H,20,22)/t13-,14-,15-/m0/s1
InChIKeyNYFVAYPGCLWPLT-KKUMJFAQSA-N
XLogP2.58
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide
CID 11808799
N-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-phenylbenzamide
CID 162797042
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 73149338
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-phenylthiourea
CID 74714285
1-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-3-naphthalen-1-ylthiourea
CID 73147368
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopropanecarboxamide
CID 74736198
N-benzyl-1-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360416
2-(methylamino)-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107419522
1-(3,5-dimethoxyphenyl)-3-[[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 11943322
N-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162888975
4-(dimethylamino)-N-[[5-[(N-methylanilino)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
CID 74736070
[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl N-(4-phenoxyphenyl)carbamate
CID 11943124

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide?
The IUPAC name of N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide (CID 11141157) is N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide.
What is the SMILES notation for N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide?
The canonical SMILES for N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide is CC[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccccc1NC.
What is the InChIKey of N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide?
The InChIKey is NYFVAYPGCLWPLT-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H27N3O/c1-3-13-12-21-9-8-14(13)10-15(21)11-20-18(22)16-6-4-5-7-17(16)19-2/h4-7,13-15,19H,3,8-12H2,1-2H3,(H,20,22)/t13-,14-,15-/m0/s1.
What are the key properties of N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide?
N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide has a molecular weight of 301.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(methylamino)benzamide is sourced from PubChem (CID 11141157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).