2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide

C18H28N3O+ — CID 8717484

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1
InChIInChI=1S/C18H27N3O/c1-3-15(2)16-4-6-17(7-5-16)19-18(22)14-21-11-8-20(9-12-21)10-13-21/h4-7,15H,3,8-14H2,1-2H3/p+1/t15-/m0/s1
InChIKeyAGOPRYHVPSOGBV-HNNXBMFYSA-O
MW302.44 g/mol
LogP2.28
Rot. Bonds5

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

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide (PubChem CID 8717484) has the molecular formula C18H28N3O+ and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
PubChem CID8717484
Molecular FormulaC18H28N3O+
Molecular Weight302.44 g/mol
Exact Mass302.22
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide
SMILESCC[C@H](C)c1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1
InChIInChI=1S/C18H27N3O/c1-3-15(2)16-4-6-17(7-5-16)19-18(22)14-21-11-8-20(9-12-21)10-13-21/h4-7,15H,3,8-14H2,1-2H3/p+1/t15-/m0/s1
InChIKeyAGOPRYHVPSOGBV-HNNXBMFYSA-O
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.28
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-[(2S)-butan-2-yl]phenyl]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-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide
CID 8717396
N-(4-butan-2-ylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111113960
N-(4-butan-2-ylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 3545581
N-(4-butan-2-ylphenyl)tetradecanamide
CID 4191696
N-(4-butan-2-ylphenyl)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 42883674
N-(4-butan-2-ylphenyl)-2-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]acetamide
CID 78899808
2-(4-bromophenyl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 7299572
2-[[5-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 25369910
N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide
CID 43071670
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 2653101

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide (CID 8717484) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide is CC[C@H](C)c1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide?
The InChIKey is AGOPRYHVPSOGBV-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H27N3O/c1-3-15(2)16-4-6-17(7-5-16)19-18(22)14-21-11-8-20(9-12-21)10-13-21/h4-7,15H,3,8-14H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-[4-[(2S)-butan-2-yl]phenyl]acetamide has a molecular weight of 302.44 g/mol, XLogP of 2.28, 5 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-[(2S)-butan-2-yl]phenyl]acetamide is sourced from PubChem (CID 8717484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).