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

C16H23Cl3N2O4 — CID 2918425

IUPACethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc(Cl)cc2Cl)CC1.Cl
InChIInChI=1S/C16H22Cl2N2O4.ClH/c1-2-23-16(22)20-7-5-19(6-8-20)10-13(21)11-24-15-4-3-12(17)9-14(15)18;/h3-4,9,13,21H,2,5-8,10-11H2,1H3;1H
InChIKeyHQDVNDZJNRYEKB-UHFFFAOYSA-N
MW413.73 g/mol
LogP2.93
Rot. Bonds6

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

ethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 2918425) has the molecular formula C16H23Cl3N2O4 and a molecular weight of 413.73 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
PubChem CID2918425
Molecular FormulaC16H23Cl3N2O4
Molecular Weight413.73 g/mol
Exact Mass412.07
IUPAC Nameethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(CC(O)COc2ccc(Cl)cc2Cl)CC1.Cl
InChIInChI=1S/C16H22Cl2N2O4.ClH/c1-2-23-16(22)20-7-5-19(6-8-20)10-13(21)11-24-15-4-3-12(17)9-14(15)18;/h3-4,9,13,21H,2,5-8,10-11H2,1H3;1H
InChIKeyHQDVNDZJNRYEKB-UHFFFAOYSA-N
XLogP2.93
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride (CID 2918425) is ethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(CC(O)COc2ccc(Cl)cc2Cl)CC1.Cl.
What is the InChIKey of ethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is HQDVNDZJNRYEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O4.ClH/c1-2-23-16(22)20-7-5-19(6-8-20)10-13(21)11-24-15-4-3-12(17)9-14(15)18;/h3-4,9,13,21H,2,5-8,10-11H2,1H3;1H.
What are the key properties of ethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 413.73 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 2918425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).