1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide

C14H14N2O2 — CID 27162405

IUPAC1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C14H14N2O2/c1-11(12-5-3-2-4-6-12)15-14(17)13-7-9-16(18)10-8-13/h2-11H,1H3,(H,15,17)/t11-/m1/s1
InChIKeyNTBOHHLBLHQGHF-LLVKDONJSA-N
MW242.28 g/mol
LogP1.81
Rot. Bonds3

About 1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide

1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide (PubChem CID 27162405) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide
PubChem CID27162405
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C14H14N2O2/c1-11(12-5-3-2-4-6-12)15-14(17)13-7-9-16(18)10-8-13/h2-11H,1H3,(H,15,17)/t11-/m1/s1
InChIKeyNTBOHHLBLHQGHF-LLVKDONJSA-N
XLogP1.81
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.81
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-(4-chlorophenyl)ethyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 50739977
N-[(1S)-1-phenylethyl]-4-[(E)-3-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]but-2-en-2-yl]benzamide
CID 118604265
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
1-oxido-N-(2-phenylpropyl)pyridin-1-ium-4-carboxamide
CID 47098870
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
1-oxido-N-(2-phenylbutyl)pyridin-1-ium-4-carboxamide
CID 47110917
4-acetamido-N-(1-phenylethyl)benzamide
CID 2841785
4-hydrazinyl-N-(1-phenylethyl)benzamide
CID 62248478
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792122
4-benzamido-N-(1-phenylethyl)benzamide
CID 17153199
N-[(1S)-1-(4-aminophenyl)ethyl]benzamide
CID 35525579
4-(dimethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 2914743

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide (CID 27162405) is 1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide is C[C@@H](NC(=O)c1cc[n+]([O-])cc1)c1ccccc1.
What is the InChIKey of 1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide?
The InChIKey is NTBOHHLBLHQGHF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-11(12-5-3-2-4-6-12)15-14(17)13-7-9-16(18)10-8-13/h2-11H,1H3,(H,15,17)/t11-/m1/s1.
What are the key properties of 1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide?
1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide has a molecular weight of 242.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[(1R)-1-phenylethyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 27162405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).