N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide

C21H25N2O+ — CID 11859081

IUPACN-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide
SMILESO=C(N[C@@H]1C[N+]2(Cc3ccccc3)CCC1CC2)c1ccccc1
InChIInChI=1S/C21H24N2O/c24-21(19-9-5-2-6-10-19)22-20-16-23(13-11-18(20)12-14-23)15-17-7-3-1-4-8-17/h1-10,18,20H,11-16H2/p+1/t18?,20-,23?/m1/s1
InChIKeyLCRRVNOWOVPFEZ-WRSRUZKNSA-O
MW321.44 g/mol
LogP3.23
Rot. Bonds4

About N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide

N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide (PubChem CID 11859081) has the molecular formula C21H25N2O+ and a molecular weight of 321.44 g/mol. Its IUPAC name is N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide
PubChem CID11859081
Molecular FormulaC21H25N2O+
Molecular Weight321.44 g/mol
Exact Mass321.20
IUPAC NameN-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide
SMILESO=C(N[C@@H]1C[N+]2(Cc3ccccc3)CCC1CC2)c1ccccc1
InChIInChI=1S/C21H24N2O/c24-21(19-9-5-2-6-10-19)22-20-16-23(13-11-18(20)12-14-23)15-17-7-3-1-4-8-17/h1-10,18,20H,11-16H2/p+1/t18?,20-,23?/m1/s1
InChIKeyLCRRVNOWOVPFEZ-WRSRUZKNSA-O
XLogP3.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-azoniabicyclo[2.2.2]octan-3-ol bromide
CID 17387179
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
N-[(3R)-1-[[2-[(S)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-4-(trifluoromethyl)benzamide
CID 25002405
N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 85447885
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
N-(2-hydroxycyclopropyl)benzamide
CID 175468011
4-(aminomethyl)-N-(2-benzylcyclopentyl)benzamide;hydrochloride
CID 119329447
4-(aminomethyl)-N-(2-benzylcyclohexyl)benzamide;hydrochloride
CID 119317648
(1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl)-diphenylmethanol chloride
CID 44657133
N-(2-ethylcyclopropyl)benzamide
CID 103669419
4-benzyl-N-cyclopropylbenzamide
CID 45086871

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide?
The IUPAC name of N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide (CID 11859081) is N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide.
What is the SMILES notation for N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide?
The canonical SMILES for N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide is O=C(N[C@@H]1C[N+]2(Cc3ccccc3)CCC1CC2)c1ccccc1.
What is the InChIKey of N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide?
The InChIKey is LCRRVNOWOVPFEZ-WRSRUZKNSA-O. The full InChI is InChI=1S/C21H24N2O/c24-21(19-9-5-2-6-10-19)22-20-16-23(13-11-18(20)12-14-23)15-17-7-3-1-4-8-17/h1-10,18,20H,11-16H2/p+1/t18?,20-,23?/m1/s1.
What are the key properties of N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide?
N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide has a molecular weight of 321.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]benzamide is sourced from PubChem (CID 11859081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).