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

C17H30N2O3+2 — CID 7386839

IUPAC(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESCCc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](CCO)CC2)cc1
InChIInChI=1S/C17H28N2O3/c1-2-15-3-5-17(6-4-15)22-14-16(21)13-19-9-7-18(8-10-19)11-12-20/h3-6,16,20-21H,2,7-14H2,1H3/p+2/t16-/m0/s1
InChIKeyUOUZBTMSIFDMTF-INIZCTEOSA-P
MW310.44 g/mol
LogP-2.24
Rot. Bonds8

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

(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (PubChem CID 7386839) has the molecular formula C17H30N2O3+2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
PubChem CID7386839
Molecular FormulaC17H30N2O3+2
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
SMILESCCc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](CCO)CC2)cc1
InChIInChI=1S/C17H28N2O3/c1-2-15-3-5-17(6-4-15)22-14-16(21)13-19-9-7-18(8-10-19)11-12-20/h3-6,16,20-21H,2,7-14H2,1H3/p+2/t16-/m0/s1
InChIKeyUOUZBTMSIFDMTF-INIZCTEOSA-P
XLogP-2.24
TPSA58.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 4742964
(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386864
(2R)-1-(4-ethylphenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7058452
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880
(2S)-1-morpholin-4-ium-4-yl-3-(4-propylphenoxy)propan-2-ol
CID 7047424
(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-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
(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)-3-(4-ethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940355
(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 (2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol (CID 7386839) is (2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is CCc1ccc(OC[C@@H](O)C[NH+]2CC[NH+](CCO)CC2)cc1.
What is the InChIKey of (2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
The InChIKey is UOUZBTMSIFDMTF-INIZCTEOSA-P. The full InChI is InChI=1S/C17H28N2O3/c1-2-15-3-5-17(6-4-15)22-14-16(21)13-19-9-7-18(8-10-19)11-12-20/h3-6,16,20-21H,2,7-14H2,1H3/p+2/t16-/m0/s1.
What are the key properties of (2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol?
(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol has a molecular weight of 310.44 g/mol, XLogP of -2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol is sourced from PubChem (CID 7386839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).