dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride

C20H33ClFNO3 — CID 19677

IUPACdibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride
SMILESCCCC[NH+](CCCC)CCCOC(=O)c1cc(F)ccc1OCC.[Cl-]
InChIInChI=1S/C20H32FNO3.ClH/c1-4-7-12-22(13-8-5-2)14-9-15-25-20(23)18-16-17(21)10-11-19(18)24-6-3;/h10-11,16H,4-9,12-15H2,1-3H3;1H
InChIKeyVYYNYHBJFFCHHH-UHFFFAOYSA-N
MW389.94 g/mol
LogP0.26
Rot. Bonds13

About dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride

dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride (PubChem CID 19677) has the molecular formula C20H33ClFNO3 and a molecular weight of 389.94 g/mol. Its IUPAC name is dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride.

Molecular Properties

Compound Namedibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride
PubChem CID19677
Molecular FormulaC20H33ClFNO3
Molecular Weight389.94 g/mol
Exact Mass389.21
IUPAC Namedibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride
SMILESCCCC[NH+](CCCC)CCCOC(=O)c1cc(F)ccc1OCC.[Cl-]
InChIInChI=1S/C20H32FNO3.ClH/c1-4-7-12-22(13-8-5-2)14-9-15-25-20(23)18-16-17(21)10-11-19(18)24-6-3;/h10-11,16H,4-9,12-15H2,1-3H3;1H
InChIKeyVYYNYHBJFFCHHH-UHFFFAOYSA-N
XLogP0.26
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.94
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butofilolol
CID 68838
Methyl 2-(2-hydroxy-3-(isopropylamino)propoxy)benzoate
CID 12548683
Methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
Methyl 2-[3-[(3-ethoxy-3-oxopropyl)amino]-2-hydroxypropoxy]benzoate
CID 13040915
Edan
CID 10245201
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-ethoxybenzoate
CID 2636785
(3-Methoxyphenyl)methyl 2-piperidin-4-yloxybenzoate
CID 71586660
N-(3-butoxypropyl)-2-ethoxybenzamide
CID 2290248
Methyl 2-[3-(dimethylamino)propoxy]benzoate oxalate
CID 2934302
Methyl 2-[3-(diallylamino)propoxy]benzoate oxalate
CID 2944015
Ethyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040881
Methyl 2-[2-hydroxy-3-[(2-hydroxy-1,1-dimethylethyl)amino]propoxy]benzoate
CID 13040883

Frequently Asked Questions

What is the IUPAC name of dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride?
The IUPAC name of dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride (CID 19677) is dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride.
What is the SMILES notation for dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride?
The canonical SMILES for dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride is CCCC[NH+](CCCC)CCCOC(=O)c1cc(F)ccc1OCC.[Cl-].
What is the InChIKey of dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride?
The InChIKey is VYYNYHBJFFCHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FNO3.ClH/c1-4-7-12-22(13-8-5-2)14-9-15-25-20(23)18-16-17(21)10-11-19(18)24-6-3;/h10-11,16H,4-9,12-15H2,1-3H3;1H.
What are the key properties of dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride?
dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride has a molecular weight of 389.94 g/mol, XLogP of 0.26, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[3-(2-ethoxy-5-fluorobenzoyl)oxypropyl]azanium chloride is sourced from PubChem (CID 19677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).