1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide

C15H16N2O2 — CID 47098870

IUPAC1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide
SMILESCC(CNC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C15H16N2O2/c1-12(13-5-3-2-4-6-13)11-16-15(18)14-7-9-17(19)10-8-14/h2-10,12H,11H2,1H3,(H,16,18)
InChIKeyKSGWFALRSCMUPS-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.85
Rot. Bonds4

About 1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide

1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide (PubChem CID 47098870) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide
PubChem CID47098870
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide
SMILESCC(CNC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C15H16N2O2/c1-12(13-5-3-2-4-6-13)11-16-15(18)14-7-9-17(19)10-8-14/h2-10,12H,11H2,1H3,(H,16,18)
InChIKeyKSGWFALRSCMUPS-UHFFFAOYSA-N
XLogP1.85
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.85
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

1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide
CID 47110917
4-methyl-N-[(2R)-2-phenylpropyl]benzamide
CID 9302175
1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide
CID 27162405
4-(dimethylsulfamoyl)-N-[(2R)-2-phenylpropyl]benzamide
CID 9301395
N-(2-phenylpropyl)pyridine-3-carboxamide
CID 46446505
5-iodo-N-(2-phenylpropyl)thiophene-3-carboxamide
CID 78948957
3,5-dimethoxy-N-(2-phenylpropyl)benzamide
CID 42890141
4-butoxy-N-[(2S)-2-phenylpropyl]benzamide
CID 2265354
4-(ethylsulfonylamino)-N-(2-phenylpropyl)benzamide
CID 133163901
4-methyl-N-[2-oxo-2-(2-phenylpropylamino)ethyl]benzamide
CID 17400864
N-[2-(4-phenylphenyl)propyl]pyridine-4-carboxamide
CID 59093479
2-chloro-N-(2-phenylpropyl)propanamide
CID 4961581

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide (CID 47098870) is 1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide is CC(CNC(=O)c1cc[n+]([O-])cc1)c1ccccc1.
What is the InChIKey of 1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide?
The InChIKey is KSGWFALRSCMUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-12(13-5-3-2-4-6-13)11-16-15(18)14-7-9-17(19)10-8-14/h2-10,12H,11H2,1H3,(H,16,18).
What are the key properties of 1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide?
1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide has a molecular weight of 256.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 47098870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).