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

C15H21N3O — CID 43180262

IUPAC4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
SMILESNC(=O)c1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H21N3O/c16-15(19)13-3-1-11(2-4-13)9-17-14-10-18-7-5-12(14)6-8-18/h1-4,12,14,17H,5-10H2,(H2,16,19)
InChIKeyOGGJCPRBLTYXDR-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.97
Rot. Bonds4

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

4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide (PubChem CID 43180262) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide.

Molecular Properties

Compound Name4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
PubChem CID43180262
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
SMILESNC(=O)c1ccc(CNC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H21N3O/c16-15(19)13-3-1-11(2-4-13)9-17-14-10-18-7-5-12(14)6-8-18/h1-4,12,14,17H,5-10H2,(H2,16,19)
InChIKeyOGGJCPRBLTYXDR-UHFFFAOYSA-N
XLogP0.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-N-methylbenzamide
CID 43121641
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-[[[(3S,4S)-3-ethyl-1-methylsulfonylpiperidin-4-yl]amino]methyl]benzamide
CID 97026922
N-[(3,4-dichlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 17158967
(3R)-N-[(6-chloro-3-pyridinyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 167828703
N-[(3-bromo-4-chlorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 83236019
4-[[(1-tert-butylpiperidin-4-yl)amino]methyl]benzamide
CID 60932416
4-[[(2-cyanocyclopentyl)amino]methyl]benzamide
CID 55154245
4-[[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 109442531
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43804095
4-[[(4-methylcyclohexyl)amino]methyl]benzamide
CID 28579759

Frequently Asked Questions

What is the IUPAC name of 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide?
The IUPAC name of 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide (CID 43180262) is 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide.
What is the SMILES notation for 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide?
The canonical SMILES for 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide is NC(=O)c1ccc(CNC2CN3CCC2CC3)cc1.
What is the InChIKey of 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide?
The InChIKey is OGGJCPRBLTYXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-15(19)13-3-1-11(2-4-13)9-17-14-10-18-7-5-12(14)6-8-18/h1-4,12,14,17H,5-10H2,(H2,16,19).
What are the key properties of 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide?
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide has a molecular weight of 259.35 g/mol, XLogP of 0.97, 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]benzamide is sourced from PubChem (CID 43180262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).