(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol

C20H28ClN3O2+2 — CID 2131460

IUPAC(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
SMILESCc1cc(OC[C@H](O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc(C)c1Cl
InChIInChI=1S/C20H26ClN3O2/c1-15-11-18(12-16(2)20(15)21)26-14-17(25)13-23-7-9-24(10-8-23)19-5-3-4-6-22-19/h3-6,11-12,17,25H,7-10,13-14H2,1-2H3/p+2/t17-/m1/s1
InChIKeyQNKKBPVCPAIMBM-QGZVFWFLSA-P
MW377.92 g/mol
LogP0.92
Rot. Bonds6

About (2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol

(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 2131460) has the molecular formula C20H28ClN3O2+2 and a molecular weight of 377.92 g/mol. Its IUPAC name is (2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID2131460
Molecular FormulaC20H28ClN3O2+2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
SMILESCc1cc(OC[C@H](O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc(C)c1Cl
InChIInChI=1S/C20H26ClN3O2/c1-15-11-18(12-16(2)20(15)21)26-14-17(25)13-23-7-9-24(10-8-23)19-5-3-4-6-22-19/h3-6,11-12,17,25H,7-10,13-14H2,1-2H3/p+2/t17-/m1/s1
InChIKeyQNKKBPVCPAIMBM-QGZVFWFLSA-P
XLogP0.92
TPSA51.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-(4-bromophenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 7396185
[4-[(2R)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propoxy]phenyl]-phenylmethanone
CID 7150272
(2S)-1-(4-propylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2131436
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 2421385
ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6981409
1-[(2-chlorophenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 6937348
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
1-(3,5-dimethylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 4750450
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 8546254
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol (CID 2131460) is (2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol is Cc1cc(OC[C@H](O)C[NH+]2CCN(c3cccc[nH+]3)CC2)cc(C)c1Cl.
What is the InChIKey of (2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is QNKKBPVCPAIMBM-QGZVFWFLSA-P. The full InChI is InChI=1S/C20H26ClN3O2/c1-15-11-18(12-16(2)20(15)21)26-14-17(25)13-23-7-9-24(10-8-23)19-5-3-4-6-22-19/h3-6,11-12,17,25H,7-10,13-14H2,1-2H3/p+2/t17-/m1/s1.
What are the key properties of (2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol?
(2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol has a molecular weight of 377.92 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 2131460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).