2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide

C22H22FN2O3+ — CID 59000647

IUPAC2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)c[n+]2O)cc1
InChIInChI=1S/C22H21FN2O3/c1-2-28-20-9-7-18(8-10-20)21-11-6-17(15-25(21)27)13-22(26)24-14-16-4-3-5-19(23)12-16/h3-12,15H,2,13-14H2,1H3,(H-,24,26,27)/p+1
InChIKeyDHKRUWTYVZFANQ-UHFFFAOYSA-O
MW381.43 g/mol
LogP3.28
Rot. Bonds7

About 2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide

2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 59000647) has the molecular formula C22H22FN2O3+ and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID59000647
Molecular FormulaC22H22FN2O3+
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)c[n+]2O)cc1
InChIInChI=1S/C22H21FN2O3/c1-2-28-20-9-7-18(8-10-20)21-11-6-17(15-25(21)27)13-22(26)24-14-16-4-3-5-19(23)12-16/h3-12,15H,2,13-14H2,1H3,(H-,24,26,27)/p+1
InChIKeyDHKRUWTYVZFANQ-UHFFFAOYSA-O
XLogP3.28
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]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-[6-(4-ethoxyphenyl)-3-pyridinyl]-N-[(3-fluorophenyl)methyl]acetamide;hydrochloride
CID 66718908
N-[(4-ethoxyphenyl)methyl]-2-(3-fluorophenoxy)acetamide
CID 110780897
2-(4-ethoxyphenyl)-N-(3-fluorophenyl)acetamide
CID 26579486
N-[(3-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)acetamide
CID 53288657
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53286601
N-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]-3-fluorobenzamide
CID 78900659
N-[2-(4-ethylphenoxy)ethyl]-2-(3-fluorophenyl)acetamide
CID 113100102
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(3-fluorophenyl)acetamide
CID 110780014
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748
2-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 47161047
2-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]acetamide
CID 17068473
2-acetamido-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 46222705

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide (CID 59000647) is 2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide is CCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)c[n+]2O)cc1.
What is the InChIKey of 2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is DHKRUWTYVZFANQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21FN2O3/c1-2-28-20-9-7-18(8-10-20)21-11-6-17(15-25(21)27)13-22(26)24-14-16-4-3-5-19(23)12-16/h3-12,15H,2,13-14H2,1H3,(H-,24,26,27)/p+1.
What are the key properties of 2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 381.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-ethoxyphenyl)-1-hydroxypyridin-1-ium-3-yl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 59000647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).