(2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide

C18H22N3O2+ — CID 8827742

IUPAC(2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)[n+]2cccc(C)c2C)cc1
InChIInChI=1S/C18H21N3O2/c1-12-6-5-11-21(13(12)2)14(3)18(23)20-17-9-7-16(8-10-17)19-15(4)22/h5-11,14H,1-4H3,(H-,19,20,22,23)/p+1/t14-/m1/s1
InChIKeyGKUHUMJCSMONLS-CQSZACIVSA-O
MW312.39 g/mol
LogP2.75
Rot. Bonds4

About (2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide

(2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide (PubChem CID 8827742) has the molecular formula C18H22N3O2+ and a molecular weight of 312.39 g/mol. Its IUPAC name is (2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide
PubChem CID8827742
Molecular FormulaC18H22N3O2+
Molecular Weight312.39 g/mol
Exact Mass312.17
IUPAC Name(2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)[n+]2cccc(C)c2C)cc1
InChIInChI=1S/C18H21N3O2/c1-12-6-5-11-21(13(12)2)14(3)18(23)20-17-9-7-16(8-10-17)19-15(4)22/h5-11,14H,1-4H3,(H-,19,20,22,23)/p+1/t14-/m1/s1
InChIKeyGKUHUMJCSMONLS-CQSZACIVSA-O
XLogP2.75
TPSA62.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
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-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide
CID 8827760
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide
CID 8828083
(2R)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 8828200
(2R)-2-(2-methylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8717742
(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 8827750
(2R)-N-(4-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)propanamide
CID 8827101
N-(4-acetamidophenyl)-2-aminopropanamide;hydrochloride
CID 119261426
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099
(2S)-N-(3-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)propanamide
CID 8717756
(2R)-2-(2-methylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 8717770
N-(4-acetamidophenyl)-2-(4,8-dimethyl-2-oxoquinolin-1-yl)propanamide
CID 46301175

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide (CID 8827742) is (2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide is CC(=O)Nc1ccc(NC(=O)[C@@H](C)[n+]2cccc(C)c2C)cc1.
What is the InChIKey of (2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide?
The InChIKey is GKUHUMJCSMONLS-CQSZACIVSA-O. The full InChI is InChI=1S/C18H21N3O2/c1-12-6-5-11-21(13(12)2)14(3)18(23)20-17-9-7-16(8-10-17)19-15(4)22/h5-11,14H,1-4H3,(H-,19,20,22,23)/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide?
(2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide has a molecular weight of 312.39 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide is sourced from PubChem (CID 8827742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).