(2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol

C19H34N2O2+2 — CID 2134492

IUPAC(2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@@H](O)COc2ccc(C(C)C)c(C)c2)CC1
InChIInChI=1S/C19H32N2O2/c1-5-20-8-10-21(11-9-20)13-17(22)14-23-18-6-7-19(15(2)3)16(4)12-18/h6-7,12,15,17,22H,5,8-11,13-14H2,1-4H3/p+2/t17-/m1/s1
InChIKeyHPOYUWITWNOUEZ-QGZVFWFLSA-P
MW322.49 g/mol
LogP-0.34
Rot. Bonds7

About (2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol

(2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol (PubChem CID 2134492) has the molecular formula C19H34N2O2+2 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
PubChem CID2134492
Molecular FormulaC19H34N2O2+2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Name(2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@@H](O)COc2ccc(C(C)C)c(C)c2)CC1
InChIInChI=1S/C19H32N2O2/c1-5-20-8-10-21(11-9-20)13-17(22)14-23-18-6-7-19(15(2)3)16(4)12-18/h6-7,12,15,17,22H,5,8-11,13-14H2,1-4H3/p+2/t17-/m1/s1
InChIKeyHPOYUWITWNOUEZ-QGZVFWFLSA-P
XLogP-0.34
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 6952514
(2S)-1-(3-methyl-4-propan-2-ylphenoxy)-3-pyrrolidin-1-ium-1-ylpropan-2-ol
CID 7460208
(2S)-1-amino-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 9159080
1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4745670
1-(diethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 4597513
1-(methylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 43188013
1-(dimethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 3719845
1-(diethylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 45124676
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198
1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 2853018
1-[2-hydroxy-3-(3-methyl-4-propan-2-ylphenoxy)propyl]pyrrolidine-2,5-dione
CID 132585786
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 782845

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol (CID 2134492) is (2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol is CC[NH+]1CC[NH+](C[C@@H](O)COc2ccc(C(C)C)c(C)c2)CC1.
What is the InChIKey of (2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is HPOYUWITWNOUEZ-QGZVFWFLSA-P. The full InChI is InChI=1S/C19H32N2O2/c1-5-20-8-10-21(11-9-20)13-17(22)14-23-18-6-7-19(15(2)3)16(4)12-18/h6-7,12,15,17,22H,5,8-11,13-14H2,1-4H3/p+2/t17-/m1/s1.
What are the key properties of (2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
(2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 322.49 g/mol, XLogP of -0.34, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 2134492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).