4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide

C16H23N3O — CID 43121641

IUPAC4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C16H23N3O/c1-17-16(20)14-4-2-12(3-5-14)10-18-15-11-19-8-6-13(15)7-9-19/h2-5,13,15,18H,6-11H2,1H3,(H,17,20)
InChIKeyMAKBQWBZNQFNPX-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.23
Rot. Bonds4

About 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide

4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide (PubChem CID 43121641) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide
PubChem CID43121641
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C16H23N3O/c1-17-16(20)14-4-2-12(3-5-14)10-18-15-11-19-8-6-13(15)7-9-19/h2-5,13,15,18H,6-11H2,1H3,(H,17,20)
InChIKeyMAKBQWBZNQFNPX-UHFFFAOYSA-N
XLogP1.23
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
CID 43180262
N-[(4-ethylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 17158935
(3R)-N-[(4-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834550
4-[[(1-ethylpiperidin-4-yl)amino]methyl]-N-methylbenzamide
CID 28620099
4-[[(3-ethyl-2-methylcyclopentyl)amino]methyl]-N-methylbenzamide
CID 64922349
N-methyl-4-[(thian-4-ylamino)methyl]benzamide
CID 43329353
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
4-[[(2-cyanocyclopentyl)amino]methyl]-N-methylbenzamide
CID 62961122
4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109442196
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 39969427
(2S)-2-[[3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23997158

Frequently Asked Questions

What is the IUPAC name of 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide?
The IUPAC name of 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide (CID 43121641) is 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNC2CN3CCC2CC3)cc1.
What is the InChIKey of 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide?
The InChIKey is MAKBQWBZNQFNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-17-16(20)14-4-2-12(3-5-14)10-18-15-11-19-8-6-13(15)7-9-19/h2-5,13,15,18H,6-11H2,1H3,(H,17,20).
What are the key properties of 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide?
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide has a molecular weight of 273.38 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide is sourced from PubChem (CID 43121641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).