2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide

C14H19ClN3O+ — CID 8717501

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide
SMILESO=C(C[N+]12CCN(CC1)CC2)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O/c15-12-1-3-13(4-2-12)16-14(19)11-18-8-5-17(6-9-18)7-10-18/h1-4H,5-11H2/p+1
InChIKeyUMLJTUXCMRBWHY-UHFFFAOYSA-O
MW280.78 g/mol
LogP1.42
Rot. Bonds3

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide (PubChem CID 8717501) has the molecular formula C14H19ClN3O+ and a molecular weight of 280.78 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide
PubChem CID8717501
Molecular FormulaC14H19ClN3O+
Molecular Weight280.78 g/mol
Exact Mass280.12
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide
SMILESO=C(C[N+]12CCN(CC1)CC2)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN3O/c15-12-1-3-13(4-2-12)16-14(19)11-18-8-5-17(6-9-18)7-10-18/h1-4H,5-11H2/p+1
InChIKeyUMLJTUXCMRBWHY-UHFFFAOYSA-O
XLogP1.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
CID 8717484
N,N'-bis(4-chlorophenyl)-3-oxopentanediamide
CID 12654887
N-(4-chlorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942039
N-(4-chlorophenyl)-4-oxo-4-pyrrolidin-1-ylbutanamide
CID 51362513
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-bromophenyl)acetamide;4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 45045261
N-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2345538
N-(4-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 45109691
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 2546532
(2R)-4-(4-chloroanilino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 95389490
2-(4-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 2228389
N-(4-chlorophenyl)-3-[4-(2-methylpropyl)piperazin-1-yl]propanamide
CID 60503579
N-(4-chlorophenyl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 7190167

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide (CID 8717501) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide is O=C(C[N+]12CCN(CC1)CC2)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide?
The InChIKey is UMLJTUXCMRBWHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18ClN3O/c15-12-1-3-13(4-2-12)16-14(19)11-18-8-5-17(6-9-18)7-10-18/h1-4H,5-11H2/p+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide has a molecular weight of 280.78 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 8717501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).