1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride

C21H30Cl2N2O3 — CID 110176964

IUPAC1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
SMILESOC(COc1ccccc1)C[NH+]1CC[NH+](CC(O)c2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H28N2O3.2ClH/c24-19(17-26-20-9-5-2-6-10-20)15-22-11-13-23(14-12-22)16-21(25)18-7-3-1-4-8-18;;/h1-10,19,21,24-25H,11-17H2;2*1H
InChIKeyZTETWMUBHZCDGY-UHFFFAOYSA-N
MW429.39 g/mol
LogP-7.05
Rot. Bonds8

About 1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride

1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride (PubChem CID 110176964) has the molecular formula C21H30Cl2N2O3 and a molecular weight of 429.39 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
PubChem CID110176964
Molecular FormulaC21H30Cl2N2O3
Molecular Weight429.39 g/mol
Exact Mass428.16
IUPAC Name1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
SMILESOC(COc1ccccc1)C[NH+]1CC[NH+](CC(O)c2ccccc2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H28N2O3.2ClH/c24-19(17-26-20-9-5-2-6-10-20)15-22-11-13-23(14-12-22)16-21(25)18-7-3-1-4-8-18;;/h1-10,19,21,24-25H,11-17H2;2*1H
InChIKeyZTETWMUBHZCDGY-UHFFFAOYSA-N
XLogP-7.05
TPSA58.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 5-7.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
(2S)-1-(3-methylphenoxy)-3-(4-phenylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6992895
4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one
CID 2421331
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
1-(2-methoxyphenoxy)-3-[4-(2-methoxy-2-phenylethyl)piperazine-1,4-diium-1-yl]propan-2-ol dichloride
CID 110177295
(2R)-1-[4-[(2R)-2-hydroxy-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propoxy]phenoxy]-3-[4-(2-methylprop-2-enyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7232193
(2R)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2214290
(2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2214288
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride?
The IUPAC name of 1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride (CID 110176964) is 1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride.
What is the SMILES notation for 1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride?
The canonical SMILES for 1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride is OC(COc1ccccc1)C[NH+]1CC[NH+](CC(O)c2ccccc2)CC1.[Cl-].[Cl-].
What is the InChIKey of 1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride?
The InChIKey is ZTETWMUBHZCDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3.2ClH/c24-19(17-26-20-9-5-2-6-10-20)15-22-11-13-23(14-12-22)16-21(25)18-7-3-1-4-8-18;;/h1-10,19,21,24-25H,11-17H2;2*1H.
What are the key properties of 1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride?
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride has a molecular weight of 429.39 g/mol, XLogP of -7.05, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride is sourced from PubChem (CID 110176964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).