N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide

C17H20N2O2 — CID 138013947

IUPACN-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide
SMILESCCC(CC(=O)NCc1ccc[n+]([O-])c1)c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-2-15(16-8-4-3-5-9-16)11-17(20)18-12-14-7-6-10-19(21)13-14/h3-10,13,15H,2,11-12H2,1H3,(H,18,20)
InChIKeyQGNOOOLOYZFERD-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.52
Rot. Bonds6

About N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide

N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide (PubChem CID 138013947) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide.

Molecular Properties

Compound NameN-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide
PubChem CID138013947
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide
SMILESCCC(CC(=O)NCc1ccc[n+]([O-])c1)c1ccccc1
InChIInChI=1S/C17H20N2O2/c1-2-15(16-8-4-3-5-9-16)11-17(20)18-12-14-7-6-10-19(21)13-14/h3-10,13,15H,2,11-12H2,1H3,(H,18,20)
InChIKeyQGNOOOLOYZFERD-UHFFFAOYSA-N
XLogP2.52
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(1-oxidopyridin-1-ium-3-yl)methyl]heptanamide
CID 18926975
(3R)-N-[[3-(carbamoylamino)phenyl]methyl]-3-phenylpentanamide
CID 95319075
(3S)-N-[[3-(carbamoylamino)phenyl]methyl]-3-phenylpentanamide
CID 95319074
5-(benzylamino)-5-oxo-3-phenylpentanoic acid
CID 70196436
2-methyl-3-(3-phenylpentanoylamino)propanoic acid
CID 119237250
N-(2-amino-2-ethylbutyl)-3-phenylpentanamide;hydrochloride
CID 119643360
N-(2-ethyl-2-hydroxybutyl)-3-phenylpentanamide
CID 111483351
(3R)-N-benzyl-3-hydroxypentanamide
CID 130658384
N-(2-hydroxy-2,3-dimethylbutyl)-3-phenylpentanamide
CID 111484060
1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide
CID 47110917
N-benzyl-3-hydroxy-3-phenylpropanamide
CID 15473661
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-3-phenylpentanamide
CID 111451449

Frequently Asked Questions

What is the IUPAC name of N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide?
The IUPAC name of N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide (CID 138013947) is N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide.
What is the SMILES notation for N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide?
The canonical SMILES for N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide is CCC(CC(=O)NCc1ccc[n+]([O-])c1)c1ccccc1.
What is the InChIKey of N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide?
The InChIKey is QGNOOOLOYZFERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-15(16-8-4-3-5-9-16)11-17(20)18-12-14-7-6-10-19(21)13-14/h3-10,13,15H,2,11-12H2,1H3,(H,18,20).
What are the key properties of N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide?
N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide has a molecular weight of 284.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-oxidopyridin-1-ium-3-yl)methyl]-3-phenylpentanamide is sourced from PubChem (CID 138013947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).