(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol

C21H30N2O2+2 — CID 8741479

IUPAC(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-18-7-9-21(10-8-18)25-17-20(24)16-23-13-11-22(12-14-23)15-19-5-3-2-4-6-19/h2-10,20,24H,11-17H2,1H3/p+2/t20-/m0/s1
InChIKeyWSZOBSUZPJGEJK-FQEVSTJZSA-P
MW342.48 g/mol
LogP-0.28
Rot. Bonds7

About (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol

(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol (PubChem CID 8741479) has the molecular formula C21H30N2O2+2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
PubChem CID8741479
Molecular FormulaC21H30N2O2+2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H28N2O2/c1-18-7-9-21(10-8-18)25-17-20(24)16-23-13-11-22(12-14-23)15-19-5-3-2-4-6-19/h2-10,20,24H,11-17H2,1H3/p+2/t20-/m0/s1
InChIKeyWSZOBSUZPJGEJK-FQEVSTJZSA-P
XLogP-0.28
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
N-[4-[(2S)-3-(4-benzylpiperazine-1,4-diium-1-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 6966060
(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
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-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
(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
dibenzyl-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]azanium
CID 7105877

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol (CID 8741479) is (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is WSZOBSUZPJGEJK-FQEVSTJZSA-P. The full InChI is InChI=1S/C21H28N2O2/c1-18-7-9-21(10-8-18)25-17-20(24)16-23-13-11-22(12-14-23)15-19-5-3-2-4-6-19/h2-10,20,24H,11-17H2,1H3/p+2/t20-/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol?
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 342.48 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 8741479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).