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

C17H34N4O2 — CID 44716367

IUPACN-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN(C)CCN(C)C
InChIInChI=1S/C17H34N4O2/c1-19(2)7-8-20(3)11-15-12-21-6-5-14(15)9-16(21)10-18-17(22)13-23-4/h14-16H,5-13H2,1-4H3,(H,18,22)/t14-,15-,16+/m0/s1
InChIKeyZZBTUEGILXPFFI-HRCADAONSA-N
MW326.49 g/mol
LogP-0.05
Rot. Bonds9

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

N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide (PubChem CID 44716367) has the molecular formula C17H34N4O2 and a molecular weight of 326.49 g/mol. Its IUPAC name is N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
PubChem CID44716367
Molecular FormulaC17H34N4O2
Molecular Weight326.49 g/mol
Exact Mass326.27
IUPAC NameN-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN(C)CCN(C)C
InChIInChI=1S/C17H34N4O2/c1-19(2)7-8-20(3)11-15-12-21-6-5-14(15)9-16(21)10-18-17(22)13-23-4/h14-16H,5-13H2,1-4H3,(H,18,22)/t14-,15-,16+/m0/s1
InChIKeyZZBTUEGILXPFFI-HRCADAONSA-N
XLogP-0.05
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[[5-(morpholin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74579469
N-[[5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 163157283
N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 44716371
4-chloro-N-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
CID 163132472
N-[[5-[(4-benzylpiperidin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 74735909
1-[[(2R,4S,5R)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)thiourea
CID 163163231
1-(2-methoxyethyl)-3-[[(2R,4S,5S)-5-[[methyl(prop-2-enyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiourea
CID 40779630
N-[[5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 74735859
N-[[(2R,4S,5S)-5-(3-cyclopentyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 162842978
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]cyclopropanecarboxamide
CID 74736198
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-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 25389016

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide (CID 44716367) is N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN(C)CCN(C)C.
What is the InChIKey of N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
The InChIKey is ZZBTUEGILXPFFI-HRCADAONSA-N. The full InChI is InChI=1S/C17H34N4O2/c1-19(2)7-8-20(3)11-15-12-21-6-5-14(15)9-16(21)10-18-17(22)13-23-4/h14-16H,5-13H2,1-4H3,(H,18,22)/t14-,15-,16+/m0/s1.
What are the key properties of N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide?
N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide has a molecular weight of 326.49 g/mol, XLogP of -0.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5S)-5-[[2-(dimethylamino)ethyl-methylamino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 44716367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).