[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium

C19H22NO5+ — CID 6926886

IUPAC[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium
SMILESCC(=O)c1ccc(OC[C@@H](O)C[NH2+]Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21NO5/c1-13(21)15-3-5-17(6-4-15)23-11-16(22)10-20-9-14-2-7-18-19(8-14)25-12-24-18/h2-8,16,20,22H,9-12H2,1H3/p+1/t16-/m0/s1
InChIKeyMYFQFRXBARKKSW-INIZCTEOSA-O
MW344.39 g/mol
LogP1.12
Rot. Bonds8

About [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium

[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium (PubChem CID 6926886) has the molecular formula C19H22NO5+ and a molecular weight of 344.39 g/mol. Its IUPAC name is [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium.

Molecular Properties

Compound Name[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium
PubChem CID6926886
Molecular FormulaC19H22NO5+
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Name[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium
SMILESCC(=O)c1ccc(OC[C@@H](O)C[NH2+]Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H21NO5/c1-13(21)15-3-5-17(6-4-15)23-11-16(22)10-20-9-14-2-7-18-19(8-14)25-12-24-18/h2-8,16,20,22H,9-12H2,1H3/p+1/t16-/m0/s1
InChIKeyMYFQFRXBARKKSW-INIZCTEOSA-O
XLogP1.12
TPSA81.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 32677304
1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 7473121
N-[1-(4-acetylphenyl)ethyl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 123563613
[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-cyclopentylazanium
CID 7187887
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
2-(4-acetylphenoxy)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 7763941
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]-phenylmethanone
CID 30731710
2-(4-acetylphenoxy)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]acetamide
CID 55747511
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67846876
1,3-benzodioxol-5-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]azanium
CID 2549790

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium?
The IUPAC name of [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium (CID 6926886) is [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium.
What is the SMILES notation for [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium?
The canonical SMILES for [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium is CC(=O)c1ccc(OC[C@@H](O)C[NH2+]Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium?
The InChIKey is MYFQFRXBARKKSW-INIZCTEOSA-O. The full InChI is InChI=1S/C19H21NO5/c1-13(21)15-3-5-17(6-4-15)23-11-16(22)10-20-9-14-2-7-18-19(8-14)25-12-24-18/h2-8,16,20,22H,9-12H2,1H3/p+1/t16-/m0/s1.
What are the key properties of [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium?
[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium has a molecular weight of 344.39 g/mol, XLogP of 1.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium is sourced from PubChem (CID 6926886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).