(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol

C22H30Cl2N2O3+2 — CID 9498873

IUPAC(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol
SMILESO[C@H](COCCOc1ccc(Cl)cc1)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28Cl2N2O3/c23-19-3-1-18(2-4-19)15-25-9-11-26(12-10-25)16-21(27)17-28-13-14-29-22-7-5-20(24)6-8-22/h1-8,21,27H,9-17H2/p+2/t21-/m0/s1
InChIKeyKKCPFGYFCCFUBN-NRFANRHFSA-P
MW441.40 g/mol
LogP0.73
Rot. Bonds10

About (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol

(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol (PubChem CID 9498873) has the molecular formula C22H30Cl2N2O3+2 and a molecular weight of 441.40 g/mol. Its IUPAC name is (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol
PubChem CID9498873
Molecular FormulaC22H30Cl2N2O3+2
Molecular Weight441.40 g/mol
Exact Mass440.16
IUPAC Name(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol
SMILESO[C@H](COCCOc1ccc(Cl)cc1)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H28Cl2N2O3/c23-19-3-1-18(2-4-19)15-25-9-11-26(12-10-25)16-21(27)17-28-13-14-29-22-7-5-20(24)6-8-22/h1-8,21,27H,9-17H2/p+2/t21-/m0/s1
InChIKeyKKCPFGYFCCFUBN-NRFANRHFSA-P
XLogP0.73
TPSA47.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 7165481
(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386864
1-[2-(4-chlorophenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4670670
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046953
1-[2-(4-chlorophenoxy)ethoxy]-3-piperidin-1-ylpropan-2-ol
CID 3709634
(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7165333
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol
CID 7165345
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 9498947
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7179147
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol (CID 9498873) is (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol is O[C@H](COCCOc1ccc(Cl)cc1)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol?
The InChIKey is KKCPFGYFCCFUBN-NRFANRHFSA-P. The full InChI is InChI=1S/C22H28Cl2N2O3/c23-19-3-1-18(2-4-19)15-25-9-11-26(12-10-25)16-21(27)17-28-13-14-29-22-7-5-20(24)6-8-22/h1-8,21,27H,9-17H2/p+2/t21-/m0/s1.
What are the key properties of (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol?
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol has a molecular weight of 441.40 g/mol, XLogP of 0.73, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol is sourced from PubChem (CID 9498873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).