N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide

C16H16F2N2O3 — CID 60511438

IUPACN-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCC(NC(=O)c1cccc[n+]1[O-])c1ccccc1OC(F)F
InChIInChI=1S/C16H16F2N2O3/c1-2-12(11-7-3-4-9-14(11)23-16(17)18)19-15(21)13-8-5-6-10-20(13)22/h3-10,12,16H,2H2,1H3,(H,19,21)
InChIKeyUUILLDLBLVFCEA-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.80
Rot. Bonds6

About N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide

N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 60511438) has the molecular formula C16H16F2N2O3 and a molecular weight of 322.31 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID60511438
Molecular FormulaC16H16F2N2O3
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCCC(NC(=O)c1cccc[n+]1[O-])c1ccccc1OC(F)F
InChIInChI=1S/C16H16F2N2O3/c1-2-12(11-7-3-4-9-14(11)23-16(17)18)19-15(21)13-8-5-6-10-20(13)22/h3-10,12,16H,2H2,1H3,(H,19,21)
InChIKeyUUILLDLBLVFCEA-UHFFFAOYSA-N
XLogP2.80
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.80
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-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(ethylsulfamoyl)benzamide
CID 55656191
N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 55672960
4-[4-[1-[2-(difluoromethoxy)phenyl]propylcarbamoyl]phenoxy]benzamide
CID 56545716
N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-hydroxy-6-oxopyridine-2-carboxamide
CID 119037362
3-acetamido-N-[1-[2-(difluoromethoxy)phenyl]propyl]benzamide
CID 42959688
N-[(1S)-1-[2-(difluoromethoxy)phenyl]propyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 38979661
N-[(1S)-1-[2-(difluoromethoxy)phenyl]propyl]-2-phenoxyacetamide
CID 34703779
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-(methoxymethyl)furan-2-carboxamide
CID 78868230
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60513620
N-[(1S)-1-[2-(difluoromethoxy)phenyl]propyl]-3-phenoxypropanamide
CID 51942664
1-(2-bromophenyl)-3-[1-[2-(difluoromethoxy)phenyl]propyl]urea
CID 55696855
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 60551019

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide (CID 60511438) is N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide is CCC(NC(=O)c1cccc[n+]1[O-])c1ccccc1OC(F)F.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is UUILLDLBLVFCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O3/c1-2-12(11-7-3-4-9-14(11)23-16(17)18)19-15(21)13-8-5-6-10-20(13)22/h3-10,12,16H,2H2,1H3,(H,19,21).
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 322.31 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]propyl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 60511438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).