(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

C23H32FN2O3+ — CID 7150283

IUPAC(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCc1cccc(C)c1OCCOC[C@@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H31FN2O3/c1-18-4-3-5-19(2)23(18)29-15-14-28-17-22(27)16-25-10-12-26(13-11-25)21-8-6-20(24)7-9-21/h3-9,22,27H,10-17H2,1-2H3/p+1/t22-/m0/s1
InChIKeyXMTKIQRGFKPZID-QFIPXVFZSA-O
MW403.52 g/mol
LogP1.60
Rot. Bonds9

About (2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol

(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 7150283) has the molecular formula C23H32FN2O3+ and a molecular weight of 403.52 g/mol. Its IUPAC name is (2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID7150283
Molecular FormulaC23H32FN2O3+
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCc1cccc(C)c1OCCOC[C@@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H31FN2O3/c1-18-4-3-5-19(2)23(18)29-15-14-28-17-22(27)16-25-10-12-26(13-11-25)21-8-6-20(24)7-9-21/h3-9,22,27H,10-17H2,1-2H3/p+1/t22-/m0/s1
InChIKeyXMTKIQRGFKPZID-QFIPXVFZSA-O
XLogP1.60
TPSA46.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 9498947
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
(2S)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7066315
(2R)-1-butoxy-3-[4-(4-methylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7066313
(2R)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 2147684
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 6988602
1-[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 6973191
(2S)-1-(2,6-dimethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7542734
1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 18865075
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7195398
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 7150283) is (2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is Cc1cccc(C)c1OCCOC[C@@H](O)C[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is XMTKIQRGFKPZID-QFIPXVFZSA-O. The full InChI is InChI=1S/C23H31FN2O3/c1-18-4-3-5-19(2)23(18)29-15-14-28-17-22(27)16-25-10-12-26(13-11-25)21-8-6-20(24)7-9-21/h3-9,22,27H,10-17H2,1-2H3/p+1/t22-/m0/s1.
What are the key properties of (2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 403.52 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7150283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).