2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide

C19H23N2O2+ — CID 8831329

IUPAC2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)C[n+]2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C19H22N2O2/c1-4-14(2)16-7-9-18(10-8-16)20-19(23)13-21-11-5-6-17(12-21)15(3)22/h5-12,14H,4,13H2,1-3H3/p+1/t14-/m1/s1
InChIKeyIIIZWCKJVOBVFV-CQSZACIVSA-O
MW311.41 g/mol
LogP3.33
Rot. Bonds6

About 2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide

2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide (PubChem CID 8831329) has the molecular formula C19H23N2O2+ and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
PubChem CID8831329
Molecular FormulaC19H23N2O2+
Molecular Weight311.41 g/mol
Exact Mass311.18
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
SMILESCC[C@@H](C)c1ccc(NC(=O)C[n+]2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C19H22N2O2/c1-4-14(2)16-7-9-18(10-8-16)20-19(23)13-21-11-5-6-17(12-21)15(3)22/h5-12,14H,4,13H2,1-3H3/p+1/t14-/m1/s1
InChIKeyIIIZWCKJVOBVFV-CQSZACIVSA-O
XLogP3.33
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.33
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

N-[4-[(2S)-butan-2-yl]phenyl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876596
N-[4-[(2R)-butan-2-yl]phenyl]-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876594
N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8829312
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
2-(3-acetylpyridin-1-ium-1-yl)-N-(4-phenyldiazenylphenyl)acetamide
CID 8830190
1-[2-(4-ethylanilino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8854307
2-(3-acetylpyridin-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8831164
2-(3-acetylpyridin-1-ium-1-yl)-N-(9-ethylcarbazol-3-yl)acetamide
CID 8831284
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid
CID 11473170
1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carboxylic acid bromide
CID 11473169
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide (CID 8831329) is 2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide is CC[C@@H](C)c1ccc(NC(=O)C[n+]2cccc(C(C)=O)c2)cc1.
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide?
The InChIKey is IIIZWCKJVOBVFV-CQSZACIVSA-O. The full InChI is InChI=1S/C19H22N2O2/c1-4-14(2)16-7-9-18(10-8-16)20-19(23)13-21-11-5-6-17(12-21)15(3)22/h5-12,14H,4,13H2,1-3H3/p+1/t14-/m1/s1.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide?
2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide has a molecular weight of 311.41 g/mol, XLogP of 3.33, 6 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-[4-[(2R)-butan-2-yl]phenyl]acetamide is sourced from PubChem (CID 8831329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).