N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide

C14H16BrClN2O — CID 107988022

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Cl)cc1Br
InChIInChI=1S/C14H16BrClN2O/c15-12-7-10(16)1-2-11(12)14(19)17-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,13H,3-6,8H2,(H,17,19)
InChIKeyQXSBRXWZEKIONP-UHFFFAOYSA-N
MW343.65 g/mol
LogP2.93
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide (PubChem CID 107988022) has the molecular formula C14H16BrClN2O and a molecular weight of 343.65 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
PubChem CID107988022
Molecular FormulaC14H16BrClN2O
Molecular Weight343.65 g/mol
Exact Mass342.01
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Cl)cc1Br
InChIInChI=1S/C14H16BrClN2O/c15-12-7-10(16)1-2-11(12)14(19)17-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,13H,3-6,8H2,(H,17,19)
InChIKeyQXSBRXWZEKIONP-UHFFFAOYSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
2-bromo-4-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzamide
CID 103765484
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,5-dimethylbenzamide
CID 91948829
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
CID 3996470
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
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]-3-(3,5-dichlorophenyl)benzamide
CID 23599460
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride
CID 14097661
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chloro-1H-indazole-3-carboxamide
CID 11544830
2-bromo-4-chloro-N-(2-methylpiperidin-3-yl)benzamide
CID 106813439
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-fluoropyridine-2-carboxamide
CID 22243459

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide (CID 107988022) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide is O=C(NC1CN2CCC1CC2)c1ccc(Cl)cc1Br.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide?
The InChIKey is QXSBRXWZEKIONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2O/c15-12-7-10(16)1-2-11(12)14(19)17-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,13H,3-6,8H2,(H,17,19).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide has a molecular weight of 343.65 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-2-bromo-4-chlorobenzamide is sourced from PubChem (CID 107988022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).