N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride

C16H23ClN2O — CID 45264929

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)N[C@@H]2CN3CCC2CC3)c1C.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-11-4-3-5-14(12(11)2)16(19)17-15-10-18-8-6-13(15)7-9-18;/h3-5,13,15H,6-10H2,1-2H3,(H,17,19);1H/t15-;/m1./s1
InChIKeyOQXPMTFTFDACAG-XFULWGLBSA-N
MW294.83 g/mol
LogP2.55
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride (PubChem CID 45264929) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride
PubChem CID45264929
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride
SMILESCc1cccc(C(=O)N[C@@H]2CN3CCC2CC3)c1C.Cl
InChIInChI=1S/C16H22N2O.ClH/c1-11-4-3-5-14(12(11)2)16(19)17-15-10-18-8-6-13(15)7-9-18;/h3-5,13,15H,6-10H2,1-2H3,(H,17,19);1H/t15-;/m1./s1
InChIKeyOQXPMTFTFDACAG-XFULWGLBSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride (CID 45264929) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride is Cc1cccc(C(=O)N[C@@H]2CN3CCC2CC3)c1C.Cl.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride?
The InChIKey is OQXPMTFTFDACAG-XFULWGLBSA-N. The full InChI is InChI=1S/C16H22N2O.ClH/c1-11-4-3-5-14(12(11)2)16(19)17-15-10-18-8-6-13(15)7-9-18;/h3-5,13,15H,6-10H2,1-2H3,(H,17,19);1H/t15-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride has a molecular weight of 294.83 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride is sourced from PubChem (CID 45264929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).