ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate

C17H23ClN2O4 — CID 1084014

IUPACethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O4/c1-4-23-16(22)20-11-9-19(10-12-20)15(21)17(2,3)24-14-7-5-13(18)6-8-14/h5-8H,4,9-12H2,1-3H3
InChIKeyLUXOKFALCRJLER-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.80
Rot. Bonds4

About ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate

ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 1084014) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate
PubChem CID1084014
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nameethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H23ClN2O4/c1-4-23-16(22)20-11-9-19(10-12-20)15(21)17(2,3)24-14-7-5-13(18)6-8-14/h5-8H,4,9-12H2,1-3H3
InChIKeyLUXOKFALCRJLER-UHFFFAOYSA-N
XLogP2.80
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate (CID 1084014) is ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate?
The InChIKey is LUXOKFALCRJLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-4-23-16(22)20-11-9-19(10-12-20)15(21)17(2,3)24-14-7-5-13(18)6-8-14/h5-8H,4,9-12H2,1-3H3.
What are the key properties of ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 354.83 g/mol, XLogP of 2.80, 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-chlorophenoxy)-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 1084014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).