N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide

C17H20N2O3 — CID 129318654

IUPACN-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide
SMILESCCN(Cc1cc[n+]([O-])cc1)C(=O)C(CO)c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-2-18(12-14-8-10-19(22)11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
InChIKeyALTADGLSIVOHCL-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.44
Rot. Bonds6

About N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide

N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide (PubChem CID 129318654) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide.

Molecular Properties

Compound NameN-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide
PubChem CID129318654
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC NameN-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide
SMILESCCN(Cc1cc[n+]([O-])cc1)C(=O)C(CO)c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-2-18(12-14-8-10-19(22)11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3
InChIKeyALTADGLSIVOHCL-UHFFFAOYSA-N
XLogP1.44
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide;hydrochloride
CID 10125724
N-ethyl-3-hydroxy-2-phenyl-N-(pyridin-4-ylmethyl)propanamide;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 67159601
2-[benzyl(2-phenylbutanoyl)amino]acetic acid
CID 120606600
3-amino-N,N-diethyl-2-phenylpropanamide
CID 62876932
N-benzyl-2-bromo-N-ethylpropanamide
CID 82108939
3-amino-N-[(3-chlorophenyl)methyl]-N-ethyl-2-phenylpropanamide
CID 119722974
N,N'-dibenzyl-N,N'-diethyloxamide
CID 3417048
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-phenylpentanamide
CID 55383274
(2S)-N-ethyl-2-phenyl-2-phenylsulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 40635886
N-benzyl-N-ethyl-2-(4-fluorophenyl)-3-pyridin-3-ylpropanamide
CID 110296433
N-ethyl-3-hydroxy-2-phenylpropanamide
CID 13215112
1,1-diethyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 103837096

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide?
The IUPAC name of N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide (CID 129318654) is N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide.
What is the SMILES notation for N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide?
The canonical SMILES for N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide is CCN(Cc1cc[n+]([O-])cc1)C(=O)C(CO)c1ccccc1.
What is the InChIKey of N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide?
The InChIKey is ALTADGLSIVOHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-18(12-14-8-10-19(22)11-9-14)17(21)16(13-20)15-6-4-3-5-7-15/h3-11,16,20H,2,12-13H2,1H3.
What are the key properties of N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide?
N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide has a molecular weight of 300.36 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-hydroxy-N-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-phenylpropanamide is sourced from PubChem (CID 129318654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).