2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate

C15H29BF4N4O2 — CID 141096067

IUPAC2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate
SMILESCCCC[N+]1(CC(=O)NCC)C=CN(CC(=O)NCC)C1.F[B-](F)(F)F
InChIInChI=1S/C15H28N4O2.BF4/c1-4-7-9-19(12-15(21)17-6-3)10-8-18(13-19)11-14(20)16-5-2;2-1(3,4)5/h8,10H,4-7,9,11-13H2,1-3H3,(H-,16,17,20,21);/q;-1/p+1
InChIKeyDZFSLHDMJRCSAZ-UHFFFAOYSA-O
MW384.23 g/mol
LogP1.92
Rot. Bonds9

About 2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate

2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate (PubChem CID 141096067) has the molecular formula C15H29BF4N4O2 and a molecular weight of 384.23 g/mol. Its IUPAC name is 2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate.

Molecular Properties

Compound Name2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate
PubChem CID141096067
Molecular FormulaC15H29BF4N4O2
Molecular Weight384.23 g/mol
Exact Mass384.23
IUPAC Name2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate
SMILESCCCC[N+]1(CC(=O)NCC)C=CN(CC(=O)NCC)C1.F[B-](F)(F)F
InChIInChI=1S/C15H28N4O2.BF4/c1-4-7-9-19(12-15(21)17-6-3)10-8-18(13-19)11-14(20)16-5-2;2-1(3,4)5/h8,10H,4-7,9,11-13H2,1-3H3,(H-,16,17,20,21);/q;-1/p+1
InChIKeyDZFSLHDMJRCSAZ-UHFFFAOYSA-O
XLogP1.92
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxo-3-propylimidazol-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 116624874
N-butyl-N-methyl-2-(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)acetamide bromide
CID 67523463
N-butyl-2-(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)acetamide bromide
CID 69670276
N-ethyl-2-[3-[2-(ethylamino)-2-oxoethyl]-3-octyl-2H-imidazol-3-ium-1-yl]acetamide tetrafluoroborate
CID 141096076
N-[3-(3-methyl-2H-imidazol-1-yl)propyl]acetamide;trifluoroborane;fluoride
CID 162300042
N-butyl-2-(3-methyl-2H-imidazol-1-yl)acetamide;hydrobromide
CID 173199786
3-butyl-1-methyl-2H-imidazol-1-ium-1,2-dicarboxamide
CID 175870516
CID 44131647
CID 44131647
N-butyl-2-(3-methyl-2H-imidazol-1-yl)acetamide
CID 69670277
1-(2-Oxo-2-piperazin-1-ylethyl)-3-propylimidazol-2-one
CID 80580908
2-(2-oxo-1H-imidazol-3-yl)-N-propylacetamide
CID 103125250
2-(2-oxo-3-propylimidazol-1-yl)-N-pentan-2-ylacetamide
CID 113545023

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate?
The IUPAC name of 2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate (CID 141096067) is 2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate.
What is the SMILES notation for 2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate?
The canonical SMILES for 2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate is CCCC[N+]1(CC(=O)NCC)C=CN(CC(=O)NCC)C1.F[B-](F)(F)F.
What is the InChIKey of 2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate?
The InChIKey is DZFSLHDMJRCSAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H28N4O2.BF4/c1-4-7-9-19(12-15(21)17-6-3)10-8-18(13-19)11-14(20)16-5-2;2-1(3,4)5/h8,10H,4-7,9,11-13H2,1-3H3,(H-,16,17,20,21);/q;-1/p+1.
What are the key properties of 2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate?
2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate has a molecular weight of 384.23 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-3-[2-(ethylamino)-2-oxoethyl]-2H-imidazol-3-ium-1-yl]-N-ethylacetamide tetrafluoroborate is sourced from PubChem (CID 141096067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).