(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

C21H38N2O3+2 — CID 7165481

IUPAC(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H36N2O3/c1-5-22-10-12-23(13-11-22)16-19(24)17-25-14-15-26-20-8-6-18(7-9-20)21(2,3)4/h6-9,19,24H,5,10-17H2,1-4H3/p+2/t19-/m1/s1
InChIKeyVKZRATRVJOEJLV-LJQANCHMSA-P
MW366.55 g/mol
LogP-0.46
Rot. Bonds9

About (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 7165481) has the molecular formula C21H38N2O3+2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
PubChem CID7165481
Molecular FormulaC21H38N2O3+2
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Name(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H36N2O3/c1-5-22-10-12-23(13-11-22)16-19(24)17-25-14-15-26-20-8-6-18(7-9-20)21(2,3)4/h6-9,19,24H,5,10-17H2,1-4H3/p+2/t19-/m1/s1
InChIKeyVKZRATRVJOEJLV-LJQANCHMSA-P
XLogP-0.46
TPSA47.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[2-(4-chlorophenoxy)ethoxy]-3-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propan-2-ol
CID 9498873
1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 16807101
(2S)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 51422962
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 9498947
(2R)-1-[2-(4-ethylphenoxy)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7165333
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol
CID 7165345
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-(4-tert-butylphenoxy)propan-2-ol
CID 6960337
(2R)-1-(4-ethylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 2134492
(2S)-1-[(2-chlorophenyl)methoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2124096
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198
1-ethyl-4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethyl]piperazine-1,4-diium
CID 7479474

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 7165481) is (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is CC[NH+]1CC[NH+](C[C@@H](O)COCCOc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The InChIKey is VKZRATRVJOEJLV-LJQANCHMSA-P. The full InChI is InChI=1S/C21H36N2O3/c1-5-22-10-12-23(13-11-22)16-19(24)17-25-14-15-26-20-8-6-18(7-9-20)21(2,3)4/h6-9,19,24H,5,10-17H2,1-4H3/p+2/t19-/m1/s1.
What are the key properties of (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 366.55 g/mol, XLogP of -0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 7165481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).