(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide

C18H23N2O+ — CID 8828216

IUPAC(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)[n+]1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C18H23N2O/c1-5-19(17-11-7-6-8-12-17)18(21)16(4)20-13-9-10-14(2)15(20)3/h6-13,16H,5H2,1-4H3/q+1/t16-/m0/s1
InChIKeyQLRLEXYFNIIZCK-INIZCTEOSA-N
MW283.39 g/mol
LogP3.21
Rot. Bonds4

About (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide

(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide (PubChem CID 8828216) 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-ethyl-N-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide
PubChem CID8828216
Molecular FormulaC18H23N2O+
Molecular Weight283.39 g/mol
Exact Mass283.18
IUPAC Name(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide
SMILESCCN(C(=O)[C@H](C)[n+]1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C18H23N2O/c1-5-19(17-11-7-6-8-12-17)18(21)16(4)20-13-9-10-14(2)15(20)3/h6-13,16H,5H2,1-4H3/q+1/t16-/m0/s1
InChIKeyQLRLEXYFNIIZCK-INIZCTEOSA-N
XLogP3.21
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide
CID 8860090
N-ethyl-2-methyl-3-(methylamino)-N-phenylpropanamide
CID 79196237
N-ethyl-2-hydroxy-2-(4-methylphenyl)-N-phenylacetamide
CID 82134297
N-ethyl-2-methyl-3-(methylamino)-N-phenylpropanamide;hydrochloride
CID 119670324
2-[butyl(methyl)amino]-N-ethyl-N-phenylpropanamide
CID 78821968
N,N'-diethyl-N,N',2-triphenylpropanediamide
CID 3397142
N-ethyl-2,3-dihydroxy-N-phenylpropanamide
CID 11195148
5-(N-ethylanilino)-4-methyl-5-oxopentanoic acid
CID 11492533
(2S)-N-ethyl-2-phenoxy-N-phenylpropanamide
CID 670227
2-chloro-N-ethyl-N,2-diphenylacetamide
CID 43245479
N-ethyl-2-(2-methylphenyl)-N-phenylacetamide
CID 113098481
2-(2-aminoethyl)-N-ethyl-3-methyl-N-phenylbutanamide
CID 112516009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide?
The IUPAC name of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide (CID 8828216) is (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide.
What is the SMILES notation for (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide?
The canonical SMILES for (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide is CCN(C(=O)[C@H](C)[n+]1cccc(C)c1C)c1ccccc1.
What is the InChIKey of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide?
The InChIKey is QLRLEXYFNIIZCK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N2O/c1-5-19(17-11-7-6-8-12-17)18(21)16(4)20-13-9-10-14(2)15(20)3/h6-13,16H,5H2,1-4H3/q+1/t16-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide?
(2S)-2-(2,3-dimethylpyridin-1-ium-1-yl)-N-ethyl-N-phenylpropanamide has a molecular weight of 283.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 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-ethyl-N-phenylpropanamide is sourced from PubChem (CID 8828216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).