ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate

C15H21ClN2O2 — CID 6464821

IUPACethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H21ClN2O2/c1-2-20-15(19)12-18-8-6-17(7-9-18)11-13-4-3-5-14(16)10-13/h3-5,10H,2,6-9,11-12H2,1H3
InChIKeyUAHIOVYDTHEMTD-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.02
Rot. Bonds5

About ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate

ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate (PubChem CID 6464821) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate
PubChem CID6464821
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Nameethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H21ClN2O2/c1-2-20-15(19)12-18-8-6-17(7-9-18)11-13-4-3-5-14(16)10-13/h3-5,10H,2,6-9,11-12H2,1H3
InChIKeyUAHIOVYDTHEMTD-UHFFFAOYSA-N
XLogP2.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate (CID 6464821) is ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate?
The InChIKey is UAHIOVYDTHEMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-2-20-15(19)12-18-8-6-17(7-9-18)11-13-4-3-5-14(16)10-13/h3-5,10H,2,6-9,11-12H2,1H3.
What are the key properties of ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate has a molecular weight of 296.80 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 6464821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).