ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride

C20H33ClN2O5 — CID 16800328

IUPACethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COCCOc2ccc(C)c(C)c2)CC1.Cl
InChIInChI=1S/C20H32N2O5.ClH/c1-4-26-20(24)22-9-7-21(8-10-22)14-18(23)15-25-11-12-27-19-6-5-16(2)17(3)13-19;/h5-6,13,18,23H,4,7-12,14-15H2,1-3H3;1H
InChIKeyGCFRCSBPCQYJFN-UHFFFAOYSA-N
MW416.95 g/mol
LogP2.26
Rot. Bonds9

About ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 16800328) has the molecular formula C20H33ClN2O5 and a molecular weight of 416.95 g/mol. Its IUPAC name is ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID16800328
Molecular FormulaC20H33ClN2O5
Molecular Weight416.95 g/mol
Exact Mass416.21
IUPAC Nameethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COCCOc2ccc(C)c(C)c2)CC1.Cl
InChIInChI=1S/C20H32N2O5.ClH/c1-4-26-20(24)22-9-7-21(8-10-22)14-18(23)15-25-11-12-27-19-6-5-16(2)17(3)13-19;/h5-6,13,18,23H,4,7-12,14-15H2,1-3H3;1H
InChIKeyGCFRCSBPCQYJFN-UHFFFAOYSA-N
XLogP2.26
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 885375
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7424688
1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 18590108
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7195398
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882798
(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424644
ethyl 4-[2-hydroxy-3-(4-propylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
CID 2770649
1-(2,6-dimethylmorpholin-4-yl)-3-[2-(3,4-dimethylphenoxy)ethoxy]propan-2-ol
CID 18590100
ethyl 4-(2-hydroxy-3-phenylmethoxypropyl)piperazine-1-carboxylate;hydrochloride
CID 2770557
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 44891568
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (CID 16800328) is ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(O)COCCOc2ccc(C)c(C)c2)CC1.Cl.
What is the InChIKey of ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is GCFRCSBPCQYJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O5.ClH/c1-4-26-20(24)22-9-7-21(8-10-22)14-18(23)15-25-11-12-27-19-6-5-16(2)17(3)13-19;/h5-6,13,18,23H,4,7-12,14-15H2,1-3H3;1H.
What are the key properties of ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 16800328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).