2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

C17H21FN3O+ — CID 8863393

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCN(C)c1cc[n+](CC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FN3O/c1-20(2)16-8-11-21(12-9-16)13-17(22)19-10-7-14-3-5-15(18)6-4-14/h3-6,8-9,11-12H,7,10,13H2,1-2H3/p+1
InChIKeyLIELPRZTKGWVLE-UHFFFAOYSA-O
MW302.37 g/mol
LogP1.54
Rot. Bonds6

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 8863393) has the molecular formula C17H21FN3O+ and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID8863393
Molecular FormulaC17H21FN3O+
Molecular Weight302.37 g/mol
Exact Mass302.17
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCN(C)c1cc[n+](CC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FN3O/c1-20(2)16-8-11-21(12-9-16)13-17(22)19-10-7-14-3-5-15(18)6-4-14/h3-6,8-9,11-12H,7,10,13H2,1-2H3/p+1
InChIKeyLIELPRZTKGWVLE-UHFFFAOYSA-O
XLogP1.54
TPSA36.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
3-(4-ethylphenyl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 94866860
N-(2-phenylethyl)-2-pyridin-1-ium-1-ylacetamide
CID 13133471
N-[2-(4-fluorophenyl)ethyl]butanamide
CID 773504
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8864336
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-fluorobenzamide
CID 16889405
N'-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 7639205
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603517
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
CID 16889411
N-[2-(4-fluorophenyl)ethyl]-2-[2-hydroxypropyl(methyl)amino]acetamide
CID 62334683
2-(dimethylsulfamoylamino)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 112993422
1-N'-[4-(dimethylamino)phenyl]-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977531

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 8863393) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is CN(C)c1cc[n+](CC(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is LIELPRZTKGWVLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20FN3O/c1-20(2)16-8-11-21(12-9-16)13-17(22)19-10-7-14-3-5-15(18)6-4-14/h3-6,8-9,11-12H,7,10,13H2,1-2H3/p+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 302.37 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 8863393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).