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

C15H21FN3O+ — CID 8717189

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)c(F)c1
InChIInChI=1S/C15H20FN3O/c1-12-2-3-14(13(16)10-12)17-15(20)11-19-7-4-18(5-8-19)6-9-19/h2-3,10H,4-9,11H2,1H3/p+1
InChIKeyOOPOLUUAEANUME-UHFFFAOYSA-O
MW278.35 g/mol
LogP1.22
Rot. Bonds3

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

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide (PubChem CID 8717189) has the molecular formula C15H21FN3O+ and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide
PubChem CID8717189
Molecular FormulaC15H21FN3O+
Molecular Weight278.35 g/mol
Exact Mass278.17
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)c(F)c1
InChIInChI=1S/C15H20FN3O/c1-12-2-3-14(13(16)10-12)17-15(20)11-19-7-4-18(5-8-19)6-9-19/h2-3,10H,4-9,11H2,1H3/p+1
InChIKeyOOPOLUUAEANUME-UHFFFAOYSA-O
XLogP1.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.22
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-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
2-chloro-N-(2-fluoro-4-methylphenyl)acetamide
CID 2497550
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9390252
4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid
CID 43396222
N-(2-fluoro-4-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8691168
2-(butan-2-ylamino)-N-(2-fluoro-4-methylphenyl)acetamide
CID 60646943
2-(cyclopentylamino)-N-(2-fluoro-4-methylphenyl)acetamide
CID 60648408
1-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8531194
N-(2-fluoro-4-methylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583449
N-(2-fluoro-4-methylphenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 17403289
N-(2-fluoro-4-methylphenyl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 7756792
2-(3-aminopyrazol-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide
CID 62102678

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide (CID 8717189) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[N+]23CCN(CC2)CC3)c(F)c1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide?
The InChIKey is OOPOLUUAEANUME-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20FN3O/c1-12-2-3-14(13(16)10-12)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-(2-fluoro-4-methylphenyl)acetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(2-fluoro-4-methylphenyl)acetamide has a molecular weight of 278.35 g/mol, XLogP of 1.22, 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-(2-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 8717189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).