ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate

C17H25ClN2O4 — CID 2770586

IUPACethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O4/c1-2-24-17(22)20-9-7-19(8-10-20)11-16(21)13-23-12-14-3-5-15(18)6-4-14/h3-6,16,21H,2,7-13H2,1H3
InChIKeyQPCJYNKAGOAZLO-UHFFFAOYSA-N
MW356.85 g/mol
LogP1.99
Rot. Bonds7

About ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate

ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate (PubChem CID 2770586) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate
PubChem CID2770586
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Nameethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(O)COCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H25ClN2O4/c1-2-24-17(22)20-9-7-19(8-10-20)11-16(21)13-23-12-14-3-5-15(18)6-4-14/h3-6,16,21H,2,7-13H2,1H3
InChIKeyQPCJYNKAGOAZLO-UHFFFAOYSA-N
XLogP1.99
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate (CID 2770586) is ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(O)COCc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate?
The InChIKey is QPCJYNKAGOAZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O4/c1-2-24-17(22)20-9-7-19(8-10-20)11-16(21)13-23-12-14-3-5-15(18)6-4-14/h3-6,16,21H,2,7-13H2,1H3.
What are the key properties of ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate?
ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate has a molecular weight of 356.85 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperazine-1-carboxylate is sourced from PubChem (CID 2770586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).