2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide

C15H21BrN3O+ — CID 8717396

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1Br
InChIInChI=1S/C15H20BrN3O/c1-12-2-3-13(10-14(12)16)17-15(20)11-19-7-4-18(5-8-19)6-9-19/h2-3,10H,4-9,11H2,1H3/p+1
InChIKeyVAPPVSMWXNHLDQ-UHFFFAOYSA-O
MW339.26 g/mol
LogP1.84
Rot. Bonds3

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide (PubChem CID 8717396) has the molecular formula C15H21BrN3O+ and a molecular weight of 339.26 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide
PubChem CID8717396
Molecular FormulaC15H21BrN3O+
Molecular Weight339.26 g/mol
Exact Mass338.09
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1Br
InChIInChI=1S/C15H20BrN3O/c1-12-2-3-13(10-14(12)16)17-15(20)11-19-7-4-18(5-8-19)6-9-19/h2-3,10H,4-9,11H2,1H3/p+1
InChIKeyVAPPVSMWXNHLDQ-UHFFFAOYSA-O
XLogP1.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 90485277
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
N-(3-bromo-4-methylphenyl)-3-piperidin-1-ylpropanamide
CID 778184
N-(3-bromo-4-methylphenyl)-2-morpholin-4-ylacetamide;hydrochloride
CID 90485324
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
2-(4-bromoanilino)-N-(3-bromo-4-methylphenyl)acetamide
CID 109008915
N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide
CID 8717189
N-(3-bromo-4-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 171668945
N-(3-bromo-4-methylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583157
N-(3-bromo-4-methylphenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110859779
N-(3-bromo-4-methylphenyl)-2-(triazol-1-yl)acetamide
CID 79832173

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide (CID 8717396) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)cc1Br.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide?
The InChIKey is VAPPVSMWXNHLDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20BrN3O/c1-12-2-3-13(10-14(12)16)17-15(20)11-19-7-4-18(5-8-19)6-9-19/h2-3,10H,4-9,11H2,1H3/p+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-bromo-4-methylphenyl)acetamide has a molecular weight of 339.26 g/mol, XLogP of 1.84, 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-(3-bromo-4-methylphenyl)acetamide is sourced from PubChem (CID 8717396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).