(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide

C22H18N3O2+ — CID 8858635

IUPAC(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
SMILESC[C@H](C(=O)Nc1cccc(C#N)c1)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17N3O2/c1-16(22(27)24-20-9-5-6-17(14-20)15-23)25-12-10-19(11-13-25)21(26)18-7-3-2-4-8-18/h2-14,16H,1H3/p+1/t16-/m1/s1
InChIKeyLBNSPGYKPDORAJ-MRXNPFEDSA-O
MW356.41 g/mol
LogP3.28
Rot. Bonds5

About (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide

(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide (PubChem CID 8858635) has the molecular formula C22H18N3O2+ and a molecular weight of 356.41 g/mol. Its IUPAC name is (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
PubChem CID8858635
Molecular FormulaC22H18N3O2+
Molecular Weight356.41 g/mol
Exact Mass356.14
IUPAC Name(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
SMILESC[C@H](C(=O)Nc1cccc(C#N)c1)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H17N3O2/c1-16(22(27)24-20-9-5-6-17(14-20)15-23)25-12-10-19(11-13-25)21(26)18-7-3-2-4-8-18/h2-14,16H,1H3/p+1/t16-/m1/s1
InChIKeyLBNSPGYKPDORAJ-MRXNPFEDSA-O
XLogP3.28
TPSA73.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.28
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

(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8830754
(2R)-N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876923
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
2-(benzenesulfonamido)-N-(3-cyanophenyl)propanamide
CID 51143303
(2S)-N-(3-cyanophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861907
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571922
(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827056
N-(3-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187553
N-(3-cyanophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853412
(2R)-N-(4-cyanophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8829096
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749943

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide (CID 8858635) is (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide is C[C@H](C(=O)Nc1cccc(C#N)c1)[n+]1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide?
The InChIKey is LBNSPGYKPDORAJ-MRXNPFEDSA-O. The full InChI is InChI=1S/C22H17N3O2/c1-16(22(27)24-20-9-5-6-17(14-20)15-23)25-12-10-19(11-13-25)21(26)18-7-3-2-4-8-18/h2-14,16H,1H3/p+1/t16-/m1/s1.
What are the key properties of (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide?
(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide has a molecular weight of 356.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 8858635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).