2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide

C13H20N3O3+ — CID 8773586

IUPAC2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)C[n+]1cccc(O)c1
InChIInChI=1S/C13H19N3O3/c1-10(2)5-6-14-13(19)15-12(18)9-16-7-3-4-11(17)8-16/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2-,14,15,17,18,19)/p+1
InChIKeyKOZWAEBUNONKQG-UHFFFAOYSA-O
MW266.32 g/mol
LogP0.55
Rot. Bonds5

About 2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide

2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 8773586) has the molecular formula C13H20N3O3+ and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID8773586
Molecular FormulaC13H20N3O3+
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)C[n+]1cccc(O)c1
InChIInChI=1S/C13H19N3O3/c1-10(2)5-6-14-13(19)15-12(18)9-16-7-3-4-11(17)8-16/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2-,14,15,17,18,19)/p+1
InChIKeyKOZWAEBUNONKQG-UHFFFAOYSA-O
XLogP0.55
TPSA82.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 8864731
N-[(2S)-butan-2-yl]-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8773444
2-(3-hydroxypyridin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 8751323
N-(4-chlorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8751307
2-(4-ethylpyridin-1-ium-1-yl)-N-(2-methylpropylcarbamoyl)acetamide
CID 8857432
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516996
2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 79128676
1,3-bis(3-methylbutyl)urea
CID 22563958
N-(3-methylbutylcarbamoyl)-2-[methyl(naphthalen-2-yl)amino]acetamide
CID 8593147
2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide
CID 8878002
N-(2-bromo-4-methylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8751353
2-(4-amino-3-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 79126761

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide (CID 8773586) is 2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide.
What is the SMILES notation for 2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide is CC(C)CCNC(=O)NC(=O)C[n+]1cccc(O)c1.
What is the InChIKey of 2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is KOZWAEBUNONKQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O3/c1-10(2)5-6-14-13(19)15-12(18)9-16-7-3-4-11(17)8-16/h3-4,7-8,10H,5-6,9H2,1-2H3,(H2-,14,15,17,18,19)/p+1.
What are the key properties of 2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide?
2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 266.32 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 8773586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).