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

C16H26N3O2+ — CID 8878002

IUPAC2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)C[n+]1ccc(C(CC)CC)cc1
InChIInChI=1S/C16H25N3O2/c1-4-9-17-16(21)18-15(20)12-19-10-7-14(8-11-19)13(5-2)6-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H-,17,18,20,21)/p+1
InChIKeyQHJLSJGHHGZEIM-UHFFFAOYSA-O
MW292.40 g/mol
LogP2.11
Rot. Bonds7

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

2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide (PubChem CID 8878002) has the molecular formula C16H26N3O2+ and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide
PubChem CID8878002
Molecular FormulaC16H26N3O2+
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)C[n+]1ccc(C(CC)CC)cc1
InChIInChI=1S/C16H25N3O2/c1-4-9-17-16(21)18-15(20)12-19-10-7-14(8-11-19)13(5-2)6-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H-,17,18,20,21)/p+1
InChIKeyQHJLSJGHHGZEIM-UHFFFAOYSA-O
XLogP2.11
TPSA62.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylpyridin-1-ium-1-yl)-N-(2-methylpropylcarbamoyl)acetamide
CID 8857432
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 8864731
N-(3-methylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878092
N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878078
N-(propylcarbamoyl)butanamide
CID 12936931
2-(2,4-difluorophenyl)sulfanyl-N-(propylcarbamoyl)acetamide
CID 27640774
[2-oxo-2-(propylcarbamoylamino)ethyl] 4-ethylbenzoate
CID 2607035
2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide
CID 8773586
2-(4-aminophenoxy)-N-(propylcarbamoyl)acetamide
CID 54908666
2-bromo-N-(propylcarbamoyl)acetamide
CID 81223054
2-[(Z)-(4-ethylphenyl)methylideneamino]oxy-N-(propylcarbamoyl)acetamide
CID 7699310
2-[2-oxo-2-(propylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43238214

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide (CID 8878002) is 2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)C[n+]1ccc(C(CC)CC)cc1.
What is the InChIKey of 2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide?
The InChIKey is QHJLSJGHHGZEIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N3O2/c1-4-9-17-16(21)18-15(20)12-19-10-7-14(8-11-19)13(5-2)6-3/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H-,17,18,20,21)/p+1.
What are the key properties of 2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide?
2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide has a molecular weight of 292.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 8878002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).