butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium

C20H32NO3+ — CID 159253878

IUPACbutanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium
SMILESCCCC(=O)OC[N+](CC)(CC)CC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C20H32NO3/c1-6-10-20(23)24-15-21(7-2,8-3)14-18(22)13-19-16(4)11-9-12-17(19)5/h9,11-12H,6-8,10,13-15H2,1-5H3/q+1
InChIKeyHPFVJEYYRQGXMD-UHFFFAOYSA-N
MW334.48 g/mol
LogP3.57
Rot. Bonds10

About butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium

butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium (PubChem CID 159253878) has the molecular formula C20H32NO3+ and a molecular weight of 334.48 g/mol. Its IUPAC name is butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium.

Molecular Properties

Compound Namebutanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium
PubChem CID159253878
Molecular FormulaC20H32NO3+
Molecular Weight334.48 g/mol
Exact Mass334.24
IUPAC Namebutanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium
SMILESCCCC(=O)OC[N+](CC)(CC)CC(=O)Cc1c(C)cccc1C
InChIInChI=1S/C20H32NO3/c1-6-10-20(23)24-15-21(7-2,8-3)14-18(22)13-19-16(4)11-9-12-17(19)5/h9,11-12H,6-8,10,13-15H2,1-5H3/q+1
InChIKeyHPFVJEYYRQGXMD-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-Propanone, 1-(diethylamino)-3-(2,6-xylyl)-
CID 3022022
Methyl 3-[3-oxo-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate
CID 140958037
1-[Ethyl(propyl)amino]-3-(4-fluoro-2,6-dimethylphenyl)propan-2-one
CID 157453327
Methyl 2-[ethyl-[2-(2,4,6-trimethylphenyl)acetyl]amino]acetate
CID 19778924
Methyl 2-[3-(2-oxo-3-pyrrolidin-1-ylpropyl)phenyl]acetate
CID 21653531
2-(2,6-Dimethylphenyl)-1-(1-propylpiperidin-2-yl)ethanone
CID 22959137
Tert-butyl 4-(2,3-dimethylphenyl)-3-oxopiperidine-1-carboxylate
CID 54596021
(4S,5R,6R)-2,5,6-trimethyl-8-(2-methylphenyl)-4-[methyl(propan-2-yl)amino]octan-3-one
CID 57682406
(4S,5R,6R)-2,5,6-trimethyl-8-(3-methylphenyl)-4-[methyl(propan-2-yl)amino]octan-3-one
CID 57682424
Methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate
CID 58066805
1-(2,6-Dimethylphenyl)-3-[ethyl(2-hydroxyethyl)amino]propan-2-one
CID 58066806
2-[[3-(2,6-Dimethylphenyl)-2-oxopropyl]-ethylamino]ethyl 5-(dithiolan-3-yl)pentanoate
CID 58066808

Frequently Asked Questions

What is the IUPAC name of butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium?
The IUPAC name of butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium (CID 159253878) is butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium.
What is the SMILES notation for butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium?
The canonical SMILES for butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium is CCCC(=O)OC[N+](CC)(CC)CC(=O)Cc1c(C)cccc1C.
What is the InChIKey of butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium?
The InChIKey is HPFVJEYYRQGXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32NO3/c1-6-10-20(23)24-15-21(7-2,8-3)14-18(22)13-19-16(4)11-9-12-17(19)5/h9,11-12H,6-8,10,13-15H2,1-5H3/q+1.
What are the key properties of butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium?
butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium has a molecular weight of 334.48 g/mol, XLogP of 3.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyloxymethyl-[3-(2,6-dimethylphenyl)-2-oxopropyl]-diethylazanium is sourced from PubChem (CID 159253878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).