2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide

C15H25N4O2+ — CID 8864731

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)C[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C15H24N4O2/c1-12(2)5-8-16-15(21)17-14(20)11-19-9-6-13(7-10-19)18(3)4/h6-7,9-10,12H,5,8,11H2,1-4H3,(H-,16,17,20,21)/p+1
InChIKeyKPOVMPLFEMQEMI-UHFFFAOYSA-O
MW293.39 g/mol
LogP0.91
Rot. Bonds6

About 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide (PubChem CID 8864731) has the molecular formula C15H25N4O2+ and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
PubChem CID8864731
Molecular FormulaC15H25N4O2+
Molecular Weight293.39 g/mol
Exact Mass293.20
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
SMILESCC(C)CCNC(=O)NC(=O)C[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C15H24N4O2/c1-12(2)5-8-16-15(21)17-14(20)11-19-9-6-13(7-10-19)18(3)4/h6-7,9-10,12H,5,8,11H2,1-4H3,(H-,16,17,20,21)/p+1
InChIKeyKPOVMPLFEMQEMI-UHFFFAOYSA-O
XLogP0.91
TPSA65.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypyridin-1-ium-1-yl)-N-(3-methylbutylcarbamoyl)acetamide
CID 8773586
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8864031
2-(4-ethylpyridin-1-ium-1-yl)-N-(2-methylpropylcarbamoyl)acetamide
CID 8857432
2-(4-pentan-3-ylpyridin-1-ium-1-yl)-N-(propylcarbamoyl)acetamide
CID 8878002
N-(3-methylbutylcarbamoyl)-2-[methyl(naphthalen-2-yl)amino]acetamide
CID 8593147
2-[(4-bromophenyl)methyl-methylamino]-N-(3-methylbutylcarbamoyl)acetamide
CID 9039845
1,3-bis(3-methylbutyl)urea
CID 22563958
2-(4-amino-3-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 79126761
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] benzoate
CID 2516996
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 3165617
N,N-dimethyl-1-(2-methylpropyl)pyridin-1-ium-4-amine chloride
CID 139730638
2-(3-amino-2-methylphenyl)sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 79128676

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide (CID 8864731) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide is CC(C)CCNC(=O)NC(=O)C[n+]1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
The InChIKey is KPOVMPLFEMQEMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H24N4O2/c1-12(2)5-8-16-15(21)17-14(20)11-19-9-6-13(7-10-19)18(3)4/h6-7,9-10,12H,5,8,11H2,1-4H3,(H-,16,17,20,21)/p+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide has a molecular weight of 293.39 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide is sourced from PubChem (CID 8864731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).