[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium

C15H22NO4+ — CID 2550581

IUPAC[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium
SMILESC=CC[NH2+]C[C@H](O)COc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C15H21NO4/c1-4-7-16-9-13(18)10-20-14-6-5-12(11(2)17)8-15(14)19-3/h4-6,8,13,16,18H,1,7,9-10H2,2-3H3/p+1/t13-/m0/s1
InChIKeyXTZZVXFTEVVGMJ-ZDUSSCGKSA-O
MW280.34 g/mol
LogP0.39
Rot. Bonds9

About [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium

[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium (PubChem CID 2550581) has the molecular formula C15H22NO4+ and a molecular weight of 280.34 g/mol. Its IUPAC name is [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium.

Molecular Properties

Compound Name[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium
PubChem CID2550581
Molecular FormulaC15H22NO4+
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium
SMILESC=CC[NH2+]C[C@H](O)COc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C15H21NO4/c1-4-7-16-9-13(18)10-20-14-6-5-12(11(2)17)8-15(14)19-3/h4-6,8,13,16,18H,1,7,9-10H2,2-3H3/p+1/t13-/m0/s1
InChIKeyXTZZVXFTEVVGMJ-ZDUSSCGKSA-O
XLogP0.39
TPSA72.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium
CID 8890821
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
3-(4-acetyl-2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537568
1-[4-[(2R)-2-hydroxy-3-pyrazol-1-ylpropoxy]-3-methoxyphenyl]ethanone
CID 7444923
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]ethanone
CID 109414325
1-[4-(2-ethylhexoxy)-3-methoxyphenyl]ethanone
CID 63531574
2-(4-acetyl-2-methoxyphenoxy)-N-prop-2-enylacetamide
CID 24708758
1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 7247975
1-[4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxyphenyl]ethanone
CID 64759126
1-[4-[(2R)-3-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 31300034
[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 7998073
1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
CID 112568355

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium?
The IUPAC name of [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium (CID 2550581) is [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium.
What is the SMILES notation for [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium?
The canonical SMILES for [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium is C=CC[NH2+]C[C@H](O)COc1ccc(C(C)=O)cc1OC.
What is the InChIKey of [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium?
The InChIKey is XTZZVXFTEVVGMJ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H21NO4/c1-4-7-16-9-13(18)10-20-14-6-5-12(11(2)17)8-15(14)19-3/h4-6,8,13,16,18H,1,7,9-10H2,2-3H3/p+1/t13-/m0/s1.
What are the key properties of [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium?
[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium has a molecular weight of 280.34 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium is sourced from PubChem (CID 2550581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).