ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride

C22H29ClN2O4 — CID 2939648

IUPACethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C22H28N2O4.ClH/c1-2-27-22(26)24-14-12-23(13-15-24)16-20(25)17-28-21-10-8-19(9-11-21)18-6-4-3-5-7-18;/h3-11,20,25H,2,12-17H2,1H3;1H
InChIKeyRLINRUXUBWEVLX-UHFFFAOYSA-N
MW420.94 g/mol
LogP3.29
Rot. Bonds7

About ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 2939648) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
PubChem CID2939648
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC Nameethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1.Cl
InChIInChI=1S/C22H28N2O4.ClH/c1-2-27-22(26)24-14-12-23(13-15-24)16-20(25)17-28-21-10-8-19(9-11-21)18-6-4-3-5-7-18;/h3-11,20,25H,2,12-17H2,1H3;1H
InChIKeyRLINRUXUBWEVLX-UHFFFAOYSA-N
XLogP3.29
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride (CID 2939648) is ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(O)COc2ccc(-c3ccccc3)cc2)CC1.Cl.
What is the InChIKey of ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is RLINRUXUBWEVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4.ClH/c1-2-27-22(26)24-14-12-23(13-15-24)16-20(25)17-28-21-10-8-19(9-11-21)18-6-4-3-5-7-18;/h3-11,20,25H,2,12-17H2,1H3;1H.
What are the key properties of ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 2939648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).