[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

C23H32NO6+ — CID 7998073

IUPAC[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)C[C@H](O)COc2ccc(C(C)=O)cc2OC)cc1OC
InChIInChI=1S/C23H31NO6/c1-16(25)18-7-9-21(23(13-18)29-5)30-15-19(26)14-24(2)11-10-17-6-8-20(27-3)22(12-17)28-4/h6-9,12-13,19,26H,10-11,14-15H2,1-5H3/p+1/t19-/m0/s1
InChIKeyVIPVWGRBEZSTKS-IBGZPJMESA-O
MW418.51 g/mol
LogP1.41
Rot. Bonds12

About [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium

[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (PubChem CID 7998073) has the molecular formula C23H32NO6+ and a molecular weight of 418.51 g/mol. Its IUPAC name is [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
PubChem CID7998073
Molecular FormulaC23H32NO6+
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)C[C@H](O)COc2ccc(C(C)=O)cc2OC)cc1OC
InChIInChI=1S/C23H31NO6/c1-16(25)18-7-9-21(23(13-18)29-5)30-15-19(26)14-24(2)11-10-17-6-8-20(27-3)22(12-17)28-4/h6-9,12-13,19,26H,10-11,14-15H2,1-5H3/p+1/t19-/m0/s1
InChIKeyVIPVWGRBEZSTKS-IBGZPJMESA-O
XLogP1.41
TPSA78.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium with MolForge

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Related Compounds

bis[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 5715
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 18161532
3-(4-acetyl-2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537568
[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium
CID 2550581
1-[4-[3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 4834526
[(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium
CID 8890821
1-[4-[(2R)-3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2577019
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]ethanone
CID 109414325
1-[4-[(2R)-2-hydroxy-3-pyrazol-1-ylpropoxy]-3-methoxyphenyl]ethanone
CID 7444923
1-[4-[(2S)-3-[4-(4-ethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7304754
1-[4-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propoxy]-3-methoxyphenyl]ethanone
CID 8009768

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The IUPAC name of [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium (CID 7998073) is [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium.
What is the SMILES notation for [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The canonical SMILES for [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is COc1ccc(CC[NH+](C)C[C@H](O)COc2ccc(C(C)=O)cc2OC)cc1OC.
What is the InChIKey of [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
The InChIKey is VIPVWGRBEZSTKS-IBGZPJMESA-O. The full InChI is InChI=1S/C23H31NO6/c1-16(25)18-7-9-21(23(13-18)29-5)30-15-19(26)14-24(2)11-10-17-6-8-20(27-3)22(12-17)28-4/h6-9,12-13,19,26H,10-11,14-15H2,1-5H3/p+1/t19-/m0/s1.
What are the key properties of [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium?
[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium has a molecular weight of 418.51 g/mol, XLogP of 1.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium is sourced from PubChem (CID 7998073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).