1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone

C22H29BrN2O3+2 — CID 4993276

IUPAC1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCc1cccc(OCC(O)C[NH+]2CC[NH+](CC(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C22H27BrN2O3/c1-17-3-2-4-21(13-17)28-16-20(26)14-24-9-11-25(12-10-24)15-22(27)18-5-7-19(23)8-6-18/h2-8,13,20,26H,9-12,14-16H2,1H3/p+2
InChIKeyDGBXRWBJIVSWCX-UHFFFAOYSA-P
MW449.39 g/mol
LogP0.16
Rot. Bonds8

About 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone

1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone (PubChem CID 4993276) has the molecular formula C22H29BrN2O3+2 and a molecular weight of 449.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone
PubChem CID4993276
Molecular FormulaC22H29BrN2O3+2
Molecular Weight449.39 g/mol
Exact Mass448.14
IUPAC Name1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCc1cccc(OCC(O)C[NH+]2CC[NH+](CC(=O)c3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C22H27BrN2O3/c1-17-3-2-4-21(13-17)28-16-20(26)14-24-9-11-25(12-10-24)15-22(27)18-5-7-19(23)8-6-18/h2-8,13,20,26H,9-12,14-16H2,1H3/p+2
InChIKeyDGBXRWBJIVSWCX-UHFFFAOYSA-P
XLogP0.16
TPSA55.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone with MolForge

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Related Compounds

(2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6992895
[4-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone
CID 6968803
1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
CID 2144752
1-(3-methoxyphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4742984
1-(3-methylphenoxy)butan-2-ol
CID 13089920
(2R)-1-(4-bromophenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7165638
1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one
CID 2147540
1-(5-bromo-2-chloroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 63492124
(2S)-1-(3-methoxyphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6940086
2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]acetamide
CID 60902288
1-(4-bromo-2-methylanilino)-3-(3-methylphenoxy)propan-2-ol
CID 60897286
(2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6972730

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone (CID 4993276) is 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone is Cc1cccc(OCC(O)C[NH+]2CC[NH+](CC(=O)c3ccc(Br)cc3)CC2)c1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone?
The InChIKey is DGBXRWBJIVSWCX-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H27BrN2O3/c1-17-3-2-4-21(13-17)28-16-20(26)14-24-9-11-25(12-10-24)15-22(27)18-5-7-19(23)8-6-18/h2-8,13,20,26H,9-12,14-16H2,1H3/p+2.
What are the key properties of 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone?
1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone has a molecular weight of 449.39 g/mol, XLogP of 0.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazine-1,4-diium-1-yl]ethanone is sourced from PubChem (CID 4993276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).