methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate

C16H18ClN3O2 — CID 133333942

IUPACmethyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C16H18ClN3O2/c1-22-16(21)11-19-6-8-20(9-7-19)15-4-5-18-14-3-2-12(17)10-13(14)15/h2-5,10H,6-9,11H2,1H3
InChIKeyHHRUWGGHKDZICP-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.18
Rot. Bonds3

About methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate

methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate (PubChem CID 133333942) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate
PubChem CID133333942
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Namemethyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2ccnc3ccc(Cl)cc23)CC1
InChIInChI=1S/C16H18ClN3O2/c1-22-16(21)11-19-6-8-20(9-7-19)15-4-5-18-14-3-2-12(17)10-13(14)15/h2-5,10H,6-9,11H2,1H3
InChIKeyHHRUWGGHKDZICP-UHFFFAOYSA-N
XLogP2.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate (CID 133333942) is methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate is COC(=O)CN1CCN(c2ccnc3ccc(Cl)cc23)CC1.
What is the InChIKey of methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate?
The InChIKey is HHRUWGGHKDZICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-22-16(21)11-19-6-8-20(9-7-19)15-4-5-18-14-3-2-12(17)10-13(14)15/h2-5,10H,6-9,11H2,1H3.
What are the key properties of methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate?
methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate has a molecular weight of 319.79 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(6-chloroquinolin-4-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 133333942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).