[(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium

C22H32N2O4+2 — CID 8890821

IUPAC[(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium
SMILESCOc1cc(C(C)=O)ccc1OC[C@H](O)C[NH2+]C[C@@H](c1ccccc1)[NH+](C)C
InChIInChI=1S/C22H30N2O4/c1-16(25)18-10-11-21(22(12-18)27-4)28-15-19(26)13-23-14-20(24(2)3)17-8-6-5-7-9-17/h5-12,19-20,23,26H,13-15H2,1-4H3/p+2/t19-,20+/m1/s1
InChIKeyZRLNCRBQGNJIRM-UXHICEINSA-P
MW388.51 g/mol
LogP0.09
Rot. Bonds11

About [(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium

[(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium (PubChem CID 8890821) has the molecular formula C22H32N2O4+2 and a molecular weight of 388.51 g/mol. Its IUPAC name is [(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium
PubChem CID8890821
Molecular FormulaC22H32N2O4+2
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium
SMILESCOc1cc(C(C)=O)ccc1OC[C@H](O)C[NH2+]C[C@@H](c1ccccc1)[NH+](C)C
InChIInChI=1S/C22H30N2O4/c1-16(25)18-10-11-21(22(12-18)27-4)28-15-19(26)13-23-14-20(24(2)3)17-8-6-5-7-9-17/h5-12,19-20,23,26H,13-15H2,1-4H3/p+2/t19-,20+/m1/s1
InChIKeyZRLNCRBQGNJIRM-UXHICEINSA-P
XLogP0.09
TPSA76.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium with MolForge

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Related Compounds

[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-prop-2-enylazanium
CID 2550581
1-[4-[(2S)-3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 8890826
3-(4-acetyl-2-methoxyphenoxy)-2-methylpropanoic acid
CID 43537568
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethoxy]-3-methoxyphenyl]ethanone
CID 109414325
2-(4-acetyl-2-methoxyphenoxy)-2-phenylacetic acid
CID 43822990
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-[(1R)-1-phenylethyl]acetamide
CID 7732618
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 7998073
1-[4-[(2R)-3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2577019
1-[4-[3-[benzyl(2-hydroxyethyl)amino]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 4834526
1-[4-[(2R)-2-hydroxy-3-pyrazol-1-ylpropoxy]-3-methoxyphenyl]ethanone
CID 7444923

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium (CID 8890821) is [(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium is COc1cc(C(C)=O)ccc1OC[C@H](O)C[NH2+]C[C@@H](c1ccccc1)[NH+](C)C.
What is the InChIKey of [(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium?
The InChIKey is ZRLNCRBQGNJIRM-UXHICEINSA-P. The full InChI is InChI=1S/C22H30N2O4/c1-16(25)18-10-11-21(22(12-18)27-4)28-15-19(26)13-23-14-20(24(2)3)17-8-6-5-7-9-17/h5-12,19-20,23,26H,13-15H2,1-4H3/p+2/t19-,20+/m1/s1.
What are the key properties of [(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium?
[(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium has a molecular weight of 388.51 g/mol, XLogP of 0.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[(2R)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]azaniumyl]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8890821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).