(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide

C22H21N2O2+ — CID 8858580

IUPAC(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide
SMILESC[C@@H](C(=O)NCc1ccccc1)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O2/c1-17(22(26)23-16-18-8-4-2-5-9-18)24-14-12-20(13-15-24)21(25)19-10-6-3-7-11-19/h2-15,17H,16H2,1H3/p+1/t17-/m0/s1
InChIKeyMUKBENRWFYITCJ-KRWDZBQOSA-O
MW345.42 g/mol
LogP3.08
Rot. Bonds6

About (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide

(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide (PubChem CID 8858580) has the molecular formula C22H21N2O2+ and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide
PubChem CID8858580
Molecular FormulaC22H21N2O2+
Molecular Weight345.42 g/mol
Exact Mass345.16
IUPAC Name(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide
SMILESC[C@@H](C(=O)NCc1ccccc1)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O2/c1-17(22(26)23-16-18-8-4-2-5-9-18)24-14-12-20(13-15-24)21(25)19-10-6-3-7-11-19/h2-15,17H,16H2,1H3/p+1/t17-/m0/s1
InChIKeyMUKBENRWFYITCJ-KRWDZBQOSA-O
XLogP3.08
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.08
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

N-benzyl-2-methylpropanamide;methane
CID 160760567
1-N,1-N,3-N,3-N-tetrabenzyl-2-propylpropane-1,1,3,3-tetracarboxamide
CID 3942749
(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(2,5-dichlorophenyl)propanamide
CID 8858648
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
(2S)-2-(3-benzoylphenyl)-N-[(3-fluorophenyl)methyl]propanamide
CID 98001029
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
(2S,3S)-3-amino-N-benzyl-2-hydroxybutanamide
CID 71428233
2,3-diamino-N-benzylbutanamide
CID 143155055
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
N-benzyl-3-methyl-2-(methylamino)butanamide
CID 21365821
(2S)-N-benzyl-2-hydroxy-4-methylpentanamide
CID 10822877

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide?
The IUPAC name of (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide (CID 8858580) is (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide.
What is the SMILES notation for (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide?
The canonical SMILES for (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide is C[C@@H](C(=O)NCc1ccccc1)[n+]1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide?
The InChIKey is MUKBENRWFYITCJ-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H20N2O2/c1-17(22(26)23-16-18-8-4-2-5-9-18)24-14-12-20(13-15-24)21(25)19-10-6-3-7-11-19/h2-15,17H,16H2,1H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide?
(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide has a molecular weight of 345.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzylpropanamide is sourced from PubChem (CID 8858580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).