N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide

C18H21N3O4 — CID 166397509

IUPACN-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESC[C@H](CNC(=O)c1ccc[n+]([O-])c1)N(C)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C18H21N3O4/c1-13(11-19-18(24)15-4-3-9-21(25)12-15)20(2)17(23)10-14-5-7-16(22)8-6-14/h3-9,12-13,22H,10-11H2,1-2H3,(H,19,24)/t13-/m1/s1
InChIKeyFFOMPLNZVGRJJQ-CYBMUJFWSA-N
MW343.38 g/mol
LogP0.85
Rot. Bonds6

About N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide

N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 166397509) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID166397509
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESC[C@H](CNC(=O)c1ccc[n+]([O-])c1)N(C)C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C18H21N3O4/c1-13(11-19-18(24)15-4-3-9-21(25)12-15)20(2)17(23)10-14-5-7-16(22)8-6-14/h3-9,12-13,22H,10-11H2,1-2H3,(H,19,24)/t13-/m1/s1
InChIKeyFFOMPLNZVGRJJQ-CYBMUJFWSA-N
XLogP0.85
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)-N-(1-hydroxypropan-2-yl)-N-methylacetamide
CID 115869468
5-hydroxy-N-[(2S)-3-methyl-1-[(1-oxidopyridin-1-ium-3-carbonyl)amino]butan-2-yl]pyridine-2-carboxamide
CID 166397511
N'-methyl-1-oxidopyridin-1-ium-3-carbohydrazide
CID 95931565
N-(2-hydroxy-2-propylpentyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 111485093
2-(4-hydroxyphenyl)-N-methyl-N-(1-phenylethyl)acetamide
CID 78809223
N-(2-hydroxy-2,5-dimethylhexyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 111485416
3-(chloromethyl)-N-[2-(dimethylamino)propyl]benzamide
CID 54912956
N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide
CID 3578527
1-(1-oxidopyridin-1-ium-3-yl)-2-phenylethanone
CID 13096713
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1-oxidopyridin-1-ium-3-carboxamide
CID 18272561
N-(2-ethoxyphenyl)-1-oxidopyridin-1-ium-3-carboxamide
CID 47097031
N-[(2R)-3-(3-fluorophenoxy)-2-hydroxypropyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 94654315

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide (CID 166397509) is N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide is C[C@H](CNC(=O)c1ccc[n+]([O-])c1)N(C)C(=O)Cc1ccc(O)cc1.
What is the InChIKey of N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is FFOMPLNZVGRJJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13(11-19-18(24)15-4-3-9-21(25)12-15)20(2)17(23)10-14-5-7-16(22)8-6-14/h3-9,12-13,22H,10-11H2,1-2H3,(H,19,24)/t13-/m1/s1.
What are the key properties of N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[2-(4-hydroxyphenyl)acetyl]-methylamino]propyl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 166397509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).