(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide

C18H23N2O+ — CID 8827760

IUPAC(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)[n+]2cccc(C)c2C)cc1
InChIInChI=1S/C18H22N2O/c1-5-16-8-10-17(11-9-16)19-18(21)15(4)20-12-6-7-13(2)14(20)3/h6-12,15H,5H2,1-4H3/p+1/t15-/m0/s1
InChIKeyNLQSHZXMRJFGDX-HNNXBMFYSA-O
MW283.39 g/mol
LogP3.35
Rot. Bonds4

About (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide

(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide (PubChem CID 8827760) has the molecular formula C18H23N2O+ and a molecular weight of 283.39 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide
PubChem CID8827760
Molecular FormulaC18H23N2O+
Molecular Weight283.39 g/mol
Exact Mass283.18
IUPAC Name(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)[n+]2cccc(C)c2C)cc1
InChIInChI=1S/C18H22N2O/c1-5-16-8-10-17(11-9-16)19-18(21)15(4)20-12-6-7-13(2)14(20)3/h6-12,15H,5H2,1-4H3/p+1/t15-/m0/s1
InChIKeyNLQSHZXMRJFGDX-HNNXBMFYSA-O
XLogP3.35
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-(2,3-dimethylpyridin-1-ium-1-yl)propanamide
CID 8827742
(2R)-N-(4-bromophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861833
(2R)-2-(2-methylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8717742
2-(2,6-diethylanilino)-N-(4-ethylphenyl)propanamide
CID 13252290
1-(4-ethylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4111810
(2S)-2-bromo-N-(4-ethylphenyl)butanamide
CID 51659893
(2R)-2-(2,3-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 92679319
N-(4-ethylphenyl)-2-phenylsulfanylpropanamide
CID 2928214
3-amino-N-(4-ethylphenyl)-2-methyl-3-phenylpropanamide
CID 80546370
N-(4-ethylphenyl)-2-phenylbutanamide
CID 2905197
(2S)-2-(3,4-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 99131438
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide?
The IUPAC name of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide (CID 8827760) is (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide?
The canonical SMILES for (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)[C@H](C)[n+]2cccc(C)c2C)cc1.
What is the InChIKey of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide?
The InChIKey is NLQSHZXMRJFGDX-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H22N2O/c1-5-16-8-10-17(11-9-16)19-18(21)15(4)20-12-6-7-13(2)14(20)3/h6-12,15H,5H2,1-4H3/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide?
(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide has a molecular weight of 283.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 8827760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).