(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide

C17H19N2O2+ — CID 8827056

IUPAC(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)[n+]2ccc(C)cc2)c1
InChIInChI=1S/C17H18N2O2/c1-12-7-9-19(10-8-12)13(2)17(21)18-16-6-4-5-15(11-16)14(3)20/h4-11,13H,1-3H3/p+1/t13-/m0/s1
InChIKeyUTMNVPUBSYNYNA-ZDUSSCGKSA-O
MW283.35 g/mol
LogP2.68
Rot. Bonds4

About (2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide

(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide (PubChem CID 8827056) has the molecular formula C17H19N2O2+ and a molecular weight of 283.35 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
PubChem CID8827056
Molecular FormulaC17H19N2O2+
Molecular Weight283.35 g/mol
Exact Mass283.14
IUPAC Name(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
SMILESCC(=O)c1cccc(NC(=O)[C@H](C)[n+]2ccc(C)cc2)c1
InChIInChI=1S/C17H18N2O2/c1-12-7-9-19(10-8-12)13(2)17(21)18-16-6-4-5-15(11-16)14(3)20/h4-11,13H,1-3H3/p+1/t13-/m0/s1
InChIKeyUTMNVPUBSYNYNA-ZDUSSCGKSA-O
XLogP2.68
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.68
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

(2R)-N-(4-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827101
(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8830820
(2R)-N-(3-acetylphenyl)-2-amino-3-methylbutanamide
CID 79013260
(2R)-2-(3-acetylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8830754
1-[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl]pyridin-1-ium-3-carboxamide
CID 8831673
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
2-acetamido-N-(3-acetylphenyl)-3-methylbutanamide
CID 17424287
(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(3-cyanophenyl)propanamide
CID 8858635
(2R)-N-(3-acetylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 2616316
(2S)-N-(3-acetylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 2616315
(2R)-N-(3-acetylphenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051976
(2R)-2-[[2-(3-acetylanilino)-2-oxoethyl]amino]propanoic acid
CID 83194431

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide (CID 8827056) is (2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide is CC(=O)c1cccc(NC(=O)[C@H](C)[n+]2ccc(C)cc2)c1.
What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide?
The InChIKey is UTMNVPUBSYNYNA-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H18N2O2/c1-12-7-9-19(10-8-12)13(2)17(21)18-16-6-4-5-15(11-16)14(3)20/h4-11,13H,1-3H3/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide?
(2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide has a molecular weight of 283.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8827056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).