(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

C22H30BrN2O4+ — CID 9498947

IUPAC(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccc(N2CC[NH+](C[C@@H](O)COCCOc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H29BrN2O4/c1-27-21-8-4-19(5-9-21)25-12-10-24(11-13-25)16-20(26)17-28-14-15-29-22-6-2-18(23)3-7-22/h2-9,20,26H,10-17H2,1H3/p+1/t20-/m1/s1
InChIKeyNJMDKZBARPNHDH-HXUWFJFHSA-O
MW466.40 g/mol
LogP1.62
Rot. Bonds10

About (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 9498947) has the molecular formula C22H30BrN2O4+ and a molecular weight of 466.40 g/mol. Its IUPAC name is (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID9498947
Molecular FormulaC22H30BrN2O4+
Molecular Weight466.40 g/mol
Exact Mass465.14
IUPAC Name(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccc(N2CC[NH+](C[C@@H](O)COCCOc3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C22H29BrN2O4/c1-27-21-8-4-19(5-9-21)25-12-10-24(11-13-25)16-20(26)17-28-14-15-29-22-6-2-18(23)3-7-22/h2-9,20,26H,10-17H2,1H3/p+1/t20-/m1/s1
InChIKeyNJMDKZBARPNHDH-HXUWFJFHSA-O
XLogP1.62
TPSA55.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
(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-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
(2S)-1-[2-(2,6-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7150283
1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 7421351
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7111348
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propan-2-ol
CID 7396185
(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 7165481
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 9498947) is (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is COc1ccc(N2CC[NH+](C[C@@H](O)COCCOc3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is NJMDKZBARPNHDH-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H29BrN2O4/c1-27-21-8-4-19(5-9-21)25-12-10-24(11-13-25)16-20(26)17-28-14-15-29-22-6-2-18(23)3-7-22/h2-9,20,26H,10-17H2,1H3/p+1/t20-/m1/s1.
What are the key properties of (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 466.40 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 9498947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).