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

C17H25ClN2O — CID 45264945

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride
SMILESCCc1cccc(C(=O)N[C@@H]2CN3CCC2CC3)c1C.Cl
InChIInChI=1S/C17H24N2O.ClH/c1-3-13-5-4-6-15(12(13)2)17(20)18-16-11-19-9-7-14(16)8-10-19;/h4-6,14,16H,3,7-11H2,1-2H3,(H,18,20);1H/t16-;/m1./s1
InChIKeyOXRIHEFNNJIDDZ-PKLMIRHRSA-N
MW308.85 g/mol
LogP2.80
Rot. Bonds3

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

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride (PubChem CID 45264945) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride
PubChem CID45264945
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride
SMILESCCc1cccc(C(=O)N[C@@H]2CN3CCC2CC3)c1C.Cl
InChIInChI=1S/C17H24N2O.ClH/c1-3-13-5-4-6-15(12(13)2)17(20)18-16-11-19-9-7-14(16)8-10-19;/h4-6,14,16H,3,7-11H2,1-2H3,(H,18,20);1H/t16-;/m1./s1
InChIKeyOXRIHEFNNJIDDZ-PKLMIRHRSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 52.80
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]-3-ethyl-2-methylbenzamide;hydrochloride?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride (CID 45264945) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride is CCc1cccc(C(=O)N[C@@H]2CN3CCC2CC3)c1C.Cl.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride?
The InChIKey is OXRIHEFNNJIDDZ-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H24N2O.ClH/c1-3-13-5-4-6-15(12(13)2)17(20)18-16-11-19-9-7-14(16)8-10-19;/h4-6,14,16H,3,7-11H2,1-2H3,(H,18,20);1H/t16-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride has a molecular weight of 308.85 g/mol, XLogP of 2.80, 3 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]-3-ethyl-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 45264945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).