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

C17H22N3O2+ — CID 3165617

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C17H21N3O2/c1-4-22-16-7-5-14(6-8-16)18-17(21)13-20-11-9-15(10-12-20)19(2)3/h5-12H,4,13H2,1-3H3/p+1
InChIKeyOYTPWRCGKXGOBJ-UHFFFAOYSA-O
MW300.38 g/mol
LogP2.08
Rot. Bonds6

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

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 3165617) has the molecular formula C17H22N3O2+ and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
PubChem CID3165617
Molecular FormulaC17H22N3O2+
Molecular Weight300.38 g/mol
Exact Mass300.17
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C17H21N3O2/c1-4-22-16-7-5-14(6-8-16)18-17(21)13-20-11-9-15(10-12-20)19(2)3/h5-12H,4,13H2,1-3H3/p+1
InChIKeyOYTPWRCGKXGOBJ-UHFFFAOYSA-O
XLogP2.08
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethoxyphenyl)-4-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]benzamide
CID 8856674
N-(4-ethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8877239
N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-(4-ethoxyphenyl)acetamide
CID 110407244
N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride
CID 171114767
N-[4-(dimethylamino)phenyl]-2-(4-ethoxyphenoxy)propanamide
CID 53267102
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995
4-ethoxy-N,N-dimethylaniline
CID 3624890
2-[[2-(4-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-ethoxyphenyl)acetamide
CID 9167171
N-(4-ethoxyphenyl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683543
N-[4-(dimethylamino)phenyl]-3-(4-methoxyphenoxy)propanamide
CID 110678384
2-[5-[4-(dimethylamino)phenyl]tetrazol-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 1146774
(4-ethoxyphenyl)methyl-[2-(4-ethylanilino)-2-oxoethyl]-methylazanium
CID 8799368

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide (CID 3165617) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)C[n+]2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is OYTPWRCGKXGOBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O2/c1-4-22-16-7-5-14(6-8-16)18-17(21)13-20-11-9-15(10-12-20)19(2)3/h5-12H,4,13H2,1-3H3/p+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 300.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3165617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).