(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol

C20H27ClN2O2+2 — CID 2247545

IUPAC(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
SMILESO[C@@H](COc1ccc(Cl)cc1)C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H25ClN2O2/c21-18-6-8-20(9-7-18)25-16-19(24)15-23-12-10-22(11-13-23)14-17-4-2-1-3-5-17/h1-9,19,24H,10-16H2/p+2/t19-/m1/s1
InChIKeyACMIQVOLDKSULT-LJQANCHMSA-P
MW362.90 g/mol
LogP0.06
Rot. Bonds7

About (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol

(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol (PubChem CID 2247545) has the molecular formula C20H27ClN2O2+2 and a molecular weight of 362.90 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
PubChem CID2247545
Molecular FormulaC20H27ClN2O2+2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
SMILESO[C@@H](COc1ccc(Cl)cc1)C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C20H25ClN2O2/c21-18-6-8-20(9-7-18)25-16-19(24)15-23-12-10-22(11-13-23)14-17-4-2-1-3-5-17/h1-9,19,24H,10-16H2/p+2/t19-/m1/s1
InChIKeyACMIQVOLDKSULT-LJQANCHMSA-P
XLogP0.06
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol
CID 9498873
(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386864
N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 6966060
1-(4-benzylpiperazine-1,4-diium-1-yl)-3-propan-2-yloxypropan-2-ol
CID 4745977
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
(2S)-1-(4-chlorophenoxy)-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7112419
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 6962968
1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 4751891
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol (CID 2247545) is (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol is O[C@@H](COc1ccc(Cl)cc1)C[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
The InChIKey is ACMIQVOLDKSULT-LJQANCHMSA-P. The full InChI is InChI=1S/C20H25ClN2O2/c21-18-6-8-20(9-7-18)25-16-19(24)15-23-12-10-22(11-13-23)14-17-4-2-1-3-5-17/h1-9,19,24H,10-16H2/p+2/t19-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol?
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol has a molecular weight of 362.90 g/mol, XLogP of 0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol is sourced from PubChem (CID 2247545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).