[(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium

C16H26NO4+ — CID 7313606

IUPAC[(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium
SMILESCC[NH+](CC)C[C@@H](C)OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO4/c1-6-17(7-2)11-12(3)21-16(18)13-8-9-14(19-4)15(10-13)20-5/h8-10,12H,6-7,11H2,1-5H3/p+1/t12-/m1/s1
InChIKeyVWMLZFLHOTVGEL-GFCCVEGCSA-O
MW296.39 g/mol
LogP1.17
Rot. Bonds8

About [(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium

[(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium (PubChem CID 7313606) has the molecular formula C16H26NO4+ and a molecular weight of 296.39 g/mol. Its IUPAC name is [(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium.

Molecular Properties

Compound Name[(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium
PubChem CID7313606
Molecular FormulaC16H26NO4+
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name[(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium
SMILESCC[NH+](CC)C[C@@H](C)OC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H25NO4/c1-6-17(7-2)11-12(3)21-16(18)13-8-9-14(19-4)15(10-13)20-5/h8-10,12H,6-7,11H2,1-5H3/p+1/t12-/m1/s1
InChIKeyVWMLZFLHOTVGEL-GFCCVEGCSA-O
XLogP1.17
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
[(2R)-1-amino-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 2600269
butan-2-yl 3-methoxy-4-phenylmethoxybenzoate
CID 82186247
1-morpholin-4-ylpropan-2-yl 3,4-dimethoxybenzoate chloride
CID 53312685
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
propan-2-yl 3-methoxy-4-octadecoxybenzoate
CID 170945921
propan-2-yl 4-decoxy-3-methoxybenzoate
CID 170945925
[(2R,3R,4R,5R)-2,3,4,5,6-pentakis[(3,4-dimethoxybenzoyl)oxy]hexyl] 3,4-dimethoxybenzoate
CID 57145427
1-ethoxypropan-2-yl 3-amino-4-methoxybenzoate
CID 103489037
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8600945

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium?
The IUPAC name of [(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium (CID 7313606) is [(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium.
What is the SMILES notation for [(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium?
The canonical SMILES for [(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium is CC[NH+](CC)C[C@@H](C)OC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of [(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium?
The InChIKey is VWMLZFLHOTVGEL-GFCCVEGCSA-O. The full InChI is InChI=1S/C16H25NO4/c1-6-17(7-2)11-12(3)21-16(18)13-8-9-14(19-4)15(10-13)20-5/h8-10,12H,6-7,11H2,1-5H3/p+1/t12-/m1/s1.
What are the key properties of [(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium?
[(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium has a molecular weight of 296.39 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3,4-dimethoxybenzoyl)oxypropyl]-diethylazanium is sourced from PubChem (CID 7313606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).