ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride

C18H28ClN3O5 — CID 44891568

IUPACethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc(NC(C)=O)cc2)CC1.Cl
InChIInChI=1S/C18H27N3O5.ClH/c1-3-25-18(24)21-10-8-20(9-11-21)12-16(23)13-26-17-6-4-15(5-7-17)19-14(2)22;/h4-7,16,23H,3,8-13H2,1-2H3,(H,19,22);1H
InChIKeyLLPUBFOUDLBWBW-UHFFFAOYSA-N
MW401.89 g/mol
LogP1.58
Rot. Bonds7

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

ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 44891568) has the molecular formula C18H28ClN3O5 and a molecular weight of 401.89 g/mol. Its IUPAC name is ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID44891568
Molecular FormulaC18H28ClN3O5
Molecular Weight401.89 g/mol
Exact Mass401.17
IUPAC Nameethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc(NC(C)=O)cc2)CC1.Cl
InChIInChI=1S/C18H27N3O5.ClH/c1-3-25-18(24)21-10-8-20(9-11-21)12-16(23)13-26-17-6-4-15(5-7-17)19-14(2)22;/h4-7,16,23H,3,8-13H2,1-2H3,(H,19,22);1H
InChIKeyLLPUBFOUDLBWBW-UHFFFAOYSA-N
XLogP1.58
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 7126214
ethyl 4-[2-hydroxy-3-(4-propylphenoxy)propyl]piperazine-1-carboxylate;hydrochloride
CID 2770649
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
N-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]acetamide chloride
CID 46863837
ethyl 4-[(2R)-3-(3,4-dimethylphenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 885375
N-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]acetamide
CID 2962057
N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 2962059
ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 102504728
N-[4-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 51422964
N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2950409
N-[4-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]acetamide
CID 51422944
ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 16800328

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (CID 44891568) is ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(O)COc2ccc(NC(C)=O)cc2)CC1.Cl.
What is the InChIKey of ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is LLPUBFOUDLBWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5.ClH/c1-3-25-18(24)21-10-8-20(9-11-21)12-16(23)13-26-17-6-4-15(5-7-17)19-14(2)22;/h4-7,16,23H,3,8-13H2,1-2H3,(H,19,22);1H.
What are the key properties of ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 401.89 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 44891568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).