N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride

C16H22BrClN2O3 — CID 14097661

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride
SMILESCOc1cc(OC)c(C(=O)NC2CN3CCC2CC3)cc1Br.Cl
InChIInChI=1S/C16H21BrN2O3.ClH/c1-21-14-8-15(22-2)12(17)7-11(14)16(20)18-13-9-19-5-3-10(13)4-6-19;/h7-8,10,13H,3-6,9H2,1-2H3,(H,18,20);1H
InChIKeyKKZUXFRJKCYAAF-UHFFFAOYSA-N
MW405.72 g/mol
LogP2.71
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride (PubChem CID 14097661) has the molecular formula C16H22BrClN2O3 and a molecular weight of 405.72 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride
PubChem CID14097661
Molecular FormulaC16H22BrClN2O3
Molecular Weight405.72 g/mol
Exact Mass404.05
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride
SMILESCOc1cc(OC)c(C(=O)NC2CN3CCC2CC3)cc1Br.Cl
InChIInChI=1S/C16H21BrN2O3.ClH/c1-21-14-8-15(22-2)12(17)7-11(14)16(20)18-13-9-19-5-3-10(13)4-6-19;/h7-8,10,13H,3-6,9H2,1-2H3,(H,18,20);1H
InChIKeyKKZUXFRJKCYAAF-UHFFFAOYSA-N
XLogP2.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277
4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid
CID 131929147
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
CID 107988022
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-4-methoxybenzamide
CID 3980105
bis(5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide);hydrate
CID 70452962
5-bromo-N-(1,2-diethylpyrazolidin-4-yl)-2,4-dimethoxybenzamide;hydrate
CID 70452963
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3,4-dimethoxyphenyl)benzamide
CID 121494527
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide
CID 87940203
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxynaphthalene-2-carboxamide
CID 10286402
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylbenzamide
CID 91948829
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-5,6-dimethoxy-1,2-benzothiazole-3-carboxamide;formic acid
CID 161335303

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride (CID 14097661) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride is COc1cc(OC)c(C(=O)NC2CN3CCC2CC3)cc1Br.Cl.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride?
The InChIKey is KKZUXFRJKCYAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3.ClH/c1-21-14-8-15(22-2)12(17)7-11(14)16(20)18-13-9-19-5-3-10(13)4-6-19;/h7-8,10,13H,3-6,9H2,1-2H3,(H,18,20);1H.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride has a molecular weight of 405.72 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride is sourced from PubChem (CID 14097661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).