(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide

C17H16N3O2+ — CID 8830754

IUPAC(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
SMILESCC(=O)c1ccc[n+]([C@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C17H15N3O2/c1-12(20-8-4-6-15(11-20)13(2)21)17(22)19-16-7-3-5-14(9-16)10-18/h3-9,11-12H,1-2H3/p+1/t12-/m1/s1
InChIKeyRWUVWXLWMOUVIW-GFCCVEGCSA-O
MW294.33 g/mol
LogP2.25
Rot. Bonds4

About (2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide

(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide (PubChem CID 8830754) has the molecular formula C17H16N3O2+ and a molecular weight of 294.33 g/mol. Its IUPAC name is (2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
PubChem CID8830754
Molecular FormulaC17H16N3O2+
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
SMILESCC(=O)c1ccc[n+]([C@H](C)C(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C17H15N3O2/c1-12(20-8-4-6-15(11-20)13(2)21)17(22)19-16-7-3-5-14(9-16)10-18/h3-9,11-12H,1-2H3/p+1/t12-/m1/s1
InChIKeyRWUVWXLWMOUVIW-GFCCVEGCSA-O
XLogP2.25
TPSA73.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenylpropanamide
CID 8830820
(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8858635
(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876923
(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 8830953
2-(4-acetylphenoxy)-N-(3-cyanophenyl)propanamide
CID 17450699
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827056
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
(2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861907
(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
N-(3-cyanophenyl)-2-(3-methylbutan-2-ylsulfonyl)propanamide
CID 107766914

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide (CID 8830754) is (2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide is CC(=O)c1ccc[n+]([C@H](C)C(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of (2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide?
The InChIKey is RWUVWXLWMOUVIW-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H15N3O2/c1-12(20-8-4-6-15(11-20)13(2)21)17(22)19-16-7-3-5-14(9-16)10-18/h3-9,11-12H,1-2H3/p+1/t12-/m1/s1.
What are the key properties of (2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide?
(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide has a molecular weight of 294.33 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 8830754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).