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

C16H28N2O3+2 — CID 2147880

IUPAC(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@H](O)C[NH+]1CC[NH+](CCO)CC1
InChIInChI=1S/C16H26N2O3/c1-14-4-2-3-5-16(14)21-13-15(20)12-18-8-6-17(7-9-18)10-11-19/h2-5,15,19-20H,6-13H2,1H3/p+2/t15-/m1/s1
InChIKeyPOPJIFOBSCBPOG-OAHLLOKOSA-P
MW296.41 g/mol
LogP-2.49
Rot. Bonds7

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

(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 2147880) has the molecular formula C16H28N2O3+2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
PubChem CID2147880
Molecular FormulaC16H28N2O3+2
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
SMILESCc1ccccc1OC[C@H](O)C[NH+]1CC[NH+](CCO)CC1
InChIInChI=1S/C16H26N2O3/c1-14-4-2-3-5-16(14)21-13-15(20)12-18-8-6-17(7-9-18)10-11-19/h2-5,15,19-20H,6-13H2,1H3/p+2/t15-/m1/s1
InChIKeyPOPJIFOBSCBPOG-OAHLLOKOSA-P
XLogP-2.49
TPSA58.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386862
(2S)-1-[2-(2-bromophenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7424723
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 7386860
(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
1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 4742964
(2S)-1-(4-ethylphenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386839
(2R)-1-(4-chlorophenoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386864
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 7390288
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol
CID 145050902

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol (CID 2147880) is (2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol is Cc1ccccc1OC[C@H](O)C[NH+]1CC[NH+](CCO)CC1.
What is the InChIKey of (2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is POPJIFOBSCBPOG-OAHLLOKOSA-P. The full InChI is InChI=1S/C16H26N2O3/c1-14-4-2-3-5-16(14)21-13-15(20)12-18-8-6-17(7-9-18)10-11-19/h2-5,15,19-20H,6-13H2,1H3/p+2/t15-/m1/s1.
What are the key properties of (2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol?
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 296.41 g/mol, XLogP of -2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 2147880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).