N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide

C20H25N2O2+ — CID 8878078

IUPACN-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
SMILESCCC(CC)c1cc[n+](CC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C20H24N2O2/c1-4-16(5-2)17-9-11-22(12-10-17)14-20(24)21-19-8-6-7-18(13-19)15(3)23/h6-13,16H,4-5,14H2,1-3H3/p+1
InChIKeyPAJROVLUYVFKTI-UHFFFAOYSA-O
MW325.43 g/mol
LogP3.72
Rot. Bonds7

About N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide

N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide (PubChem CID 8878078) has the molecular formula C20H25N2O2+ and a molecular weight of 325.43 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
PubChem CID8878078
Molecular FormulaC20H25N2O2+
Molecular Weight325.43 g/mol
Exact Mass325.19
IUPAC NameN-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
SMILESCCC(CC)c1cc[n+](CC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C20H24N2O2/c1-4-16(5-2)17-9-11-22(12-10-17)14-20(24)21-19-8-6-7-18(13-19)15(3)23/h6-13,16H,4-5,14H2,1-3H3/p+1
InChIKeyPAJROVLUYVFKTI-UHFFFAOYSA-O
XLogP3.72
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.72
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-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride
CID 43001070
N-(3-methylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878092
N-[3-(diethylsulfamoyl)phenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878198
N-(3,4-dichlorophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878083
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
N-(3-acetylphenyl)propanamide
CID 903063
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878164
4-(3-acetylanilino)-2-ethyl-4-oxobutanoic acid
CID 112517077
N-(3-methylphenyl)-3-[(2-pyridin-1-ium-1-ylacetyl)amino]benzamide
CID 46906808
2-(3-acetylpyridin-1-ium-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8831164
2-(3-acetylpyridin-1-ium-1-yl)-N-[4-[(2R)-butan-2-yl]phenyl]acetamide
CID 8831329
N-(4-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827705

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide (CID 8878078) is N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide is CCC(CC)c1cc[n+](CC(=O)Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide?
The InChIKey is PAJROVLUYVFKTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O2/c1-4-16(5-2)17-9-11-22(12-10-17)14-20(24)21-19-8-6-7-18(13-19)15(3)23/h6-13,16H,4-5,14H2,1-3H3/p+1.
What are the key properties of N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide?
N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide has a molecular weight of 325.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8878078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).