ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate

C16H21ClN2O4 — CID 703748

IUPACethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C16H21ClN2O4/c1-3-22-16(21)19-8-6-18(7-9-19)15(20)11-23-13-4-5-14(17)12(2)10-13/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyGWSRVAHLPYKZGL-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.33
Rot. Bonds4

About ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate (PubChem CID 703748) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate
PubChem CID703748
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Nameethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C16H21ClN2O4/c1-3-22-16(21)19-8-6-18(7-9-19)15(20)11-23-13-4-5-14(17)12(2)10-13/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyGWSRVAHLPYKZGL-UHFFFAOYSA-N
XLogP2.33
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate (CID 703748) is ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COc2ccc(Cl)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate?
The InChIKey is GWSRVAHLPYKZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-3-22-16(21)19-8-6-18(7-9-19)15(20)11-23-13-4-5-14(17)12(2)10-13/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate has a molecular weight of 340.81 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-chloro-3-methylphenoxy)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 703748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).