2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide

C17H18ClN2O2+ — CID 8831082

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
SMILESCC(=O)c1ccc[n+](CC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN2O2/c1-12(14-5-7-16(18)8-6-14)19-17(22)11-20-9-3-4-15(10-20)13(2)21/h3-10,12H,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyZQHKEWDJKWGLED-LBPRGKRZSA-O
MW317.80 g/mol
LogP2.71
Rot. Bonds5

About 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide

2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide (PubChem CID 8831082) has the molecular formula C17H18ClN2O2+ and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
PubChem CID8831082
Molecular FormulaC17H18ClN2O2+
Molecular Weight317.80 g/mol
Exact Mass317.11
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
SMILESCC(=O)c1ccc[n+](CC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H17ClN2O2/c1-12(14-5-7-16(18)8-6-14)19-17(22)11-20-9-3-4-15(10-20)13(2)21/h3-10,12H,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyZQHKEWDJKWGLED-LBPRGKRZSA-O
XLogP2.71
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 52.71
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

2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 8831329
N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
CID 18072303
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxypentanamide
CID 81354657
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569
2-(4-chlorophenyl)-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 93236026
N-[1-(4-chlorophenyl)ethyl]-2-methoxyacetamide
CID 18374039
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]azanium
CID 9335122
N-[(1S)-1-(4-chlorophenyl)ethyl]-4-hydroxybutanamide
CID 81354540
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 8636133
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-(2-fluorophenyl)acetamide
CID 7733439
(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
[(1S)-1-(4-chlorophenyl)ethyl]carbamic acid
CID 155021809

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide (CID 8831082) is 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide is CC(=O)c1ccc[n+](CC(=O)N[C@@H](C)c2ccc(Cl)cc2)c1.
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
The InChIKey is ZQHKEWDJKWGLED-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H17ClN2O2/c1-12(14-5-7-16(18)8-6-14)19-17(22)11-20-9-3-4-15(10-20)13(2)21/h3-10,12H,11H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide?
2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide has a molecular weight of 317.80 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyridin-1-ium-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 8831082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).