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

C18H32N2O3+2 — CID 4742964

IUPAC1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccc(OCC(O)C[NH+]2CC[NH+](CCO)CC2)cc1
InChIInChI=1S/C18H30N2O3/c1-15(2)16-3-5-18(6-4-16)23-14-17(22)13-20-9-7-19(8-10-20)11-12-21/h3-6,15,17,21-22H,7-14H2,1-2H3/p+2
InChIKeyQWGOBKKDEXSLIA-UHFFFAOYSA-P
MW324.47 g/mol
LogP-1.67
Rot. Bonds8

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

1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol (PubChem CID 4742964) has the molecular formula C18H32N2O3+2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
PubChem CID4742964
Molecular FormulaC18H32N2O3+2
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccc(OCC(O)C[NH+]2CC[NH+](CCO)CC2)cc1
InChIInChI=1S/C18H30N2O3/c1-15(2)16-3-5-18(6-4-16)23-14-17(22)13-20-9-7-19(8-10-20)11-12-21/h3-6,15,17,21-22H,7-14H2,1-2H3/p+2
InChIKeyQWGOBKKDEXSLIA-UHFFFAOYSA-P
XLogP-1.67
TPSA58.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 5-1.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386864
(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386839
(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386862
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386860
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880
(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-(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
(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
1-amino-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 16642374
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol (CID 4742964) is 1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol is CC(C)c1ccc(OCC(O)C[NH+]2CC[NH+](CCO)CC2)cc1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is QWGOBKKDEXSLIA-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H30N2O3/c1-15(2)16-3-5-18(6-4-16)23-14-17(22)13-20-9-7-19(8-10-20)11-12-21/h3-6,15,17,21-22H,7-14H2,1-2H3/p+2.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol?
1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 324.47 g/mol, XLogP of -1.67, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 4742964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).