(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide

C16H17N2O2+ — CID 8830820

IUPAC(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide
SMILESCC(=O)c1ccc[n+]([C@@H](C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C16H16N2O2/c1-12(16(20)17-15-8-4-3-5-9-15)18-10-6-7-14(11-18)13(2)19/h3-12H,1-2H3/p+1/t12-/m0/s1
InChIKeyKHQGCPVHARZGLS-LBPRGKRZSA-O
MW269.32 g/mol
LogP2.38
Rot. Bonds4

About (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide

(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide (PubChem CID 8830820) has the molecular formula C16H17N2O2+ and a molecular weight of 269.32 g/mol. Its IUPAC name is (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide
PubChem CID8830820
Molecular FormulaC16H17N2O2+
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide
SMILESCC(=O)c1ccc[n+]([C@@H](C)C(=O)Nc2ccccc2)c1
InChIInChI=1S/C16H16N2O2/c1-12(16(20)17-15-8-4-3-5-9-15)18-10-6-7-14(11-18)13(2)19/h3-12H,1-2H3/p+1/t12-/m0/s1
InChIKeyKHQGCPVHARZGLS-LBPRGKRZSA-O
XLogP2.38
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 8830953
(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8830754
(2S)-N-(4-acetylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)propanamide
CID 8773398
(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 8830923
1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide
CID 8831673
(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827056
(2R)-2-(3-hydroxypyridin-1-ium-1-yl)-N-(4-phenoxyphenyl)propanamide
CID 8773410
1-(1-benzhydrylpyridin-1-ium-3-yl)ethanone bromide
CID 11372071
(2S)-2-[(3-acetylphenyl)carbamoylamino]-N-phenylpropanamide
CID 95325032
(2R)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8877985
1-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]pyridin-1-ium-3-carboxamide
CID 8853641
(2R)-2-(2-methylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8717742

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide?
The IUPAC name of (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide (CID 8830820) is (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide?
The canonical SMILES for (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide is CC(=O)c1ccc[n+]([C@@H](C)C(=O)Nc2ccccc2)c1.
What is the InChIKey of (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide?
The InChIKey is KHQGCPVHARZGLS-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H16N2O2/c1-12(16(20)17-15-8-4-3-5-9-15)18-10-6-7-14(11-18)13(2)19/h3-12H,1-2H3/p+1/t12-/m0/s1.
What are the key properties of (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide?
(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide has a molecular weight of 269.32 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide is sourced from PubChem (CID 8830820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).