(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol

C15H25ClN2O3+2 — CID 7386864

IUPAC(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESOCC[NH+]1CC[NH+](C[C@@H](O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H23ClN2O3/c16-13-1-3-15(4-2-13)21-12-14(20)11-18-7-5-17(6-8-18)9-10-19/h1-4,14,19-20H,5-12H2/p+2/t14-/m1/s1
InChIKeyIXPPKJUKFVCFSX-CQSZACIVSA-P
MW316.83 g/mol
LogP-2.14
Rot. Bonds7

About (2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol

(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (PubChem CID 7386864) has the molecular formula C15H25ClN2O3+2 and a molecular weight of 316.83 g/mol. Its IUPAC name is (2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
PubChem CID7386864
Molecular FormulaC15H25ClN2O3+2
Molecular Weight316.83 g/mol
Exact Mass316.15
IUPAC Name(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESOCC[NH+]1CC[NH+](C[C@@H](O)COc2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H23ClN2O3/c16-13-1-3-15(4-2-13)21-12-14(20)11-18-7-5-17(6-8-18)9-10-19/h1-4,14,19-20H,5-12H2/p+2/t14-/m1/s1
InChIKeyIXPPKJUKFVCFSX-CQSZACIVSA-P
XLogP-2.14
TPSA58.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 4742964
(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386839
(2S)-1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 6945098
1-(2,4-dichlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 4743647
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol
CID 9498873
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419
(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
(2S)-1-[4-[(2R)-2-hydroxy-3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenoxy]-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 7329915
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386862

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (CID 7386864) is (2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is OCC[NH+]1CC[NH+](C[C@@H](O)COc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The InChIKey is IXPPKJUKFVCFSX-CQSZACIVSA-P. The full InChI is InChI=1S/C15H23ClN2O3/c16-13-1-3-15(4-2-13)21-12-14(20)11-18-7-5-17(6-8-18)9-10-19/h1-4,14,19-20H,5-12H2/p+2/t14-/m1/s1.
What are the key properties of (2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol has a molecular weight of 316.83 g/mol, XLogP of -2.14, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is sourced from PubChem (CID 7386864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).