methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate

C18H19ClN2O3 — CID 67226117

IUPACmethyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCNCC2)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-23-18(22)16-6-5-14(21-9-7-20-8-10-21)12-17(16)24-15-4-2-3-13(19)11-15/h2-6,11-12,20H,7-10H2,1H3
InChIKeyXLCFIJXSUVTPMJ-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.33
Rot. Bonds4

About methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate

methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate (PubChem CID 67226117) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate
PubChem CID67226117
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Namemethyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCNCC2)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN2O3/c1-23-18(22)16-6-5-14(21-9-7-20-8-10-21)12-17(16)24-15-4-2-3-13(19)11-15/h2-6,11-12,20H,7-10H2,1H3
InChIKeyXLCFIJXSUVTPMJ-UHFFFAOYSA-N
XLogP3.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-amino-2-(3-chlorophenoxy)benzoate
CID 71517872
methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate
CID 67227020
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390
methyl 2-[[6-(2,2-difluoroethylamino)-3-pyridinyl]oxy]-4-piperazin-1-ylbenzoate
CID 87316511
methyl 2-[(6,7-difluoro-1H-indol-5-yl)oxy]-4-piperazin-1-ylbenzoate
CID 67225439
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-(methylamino)phenoxy]benzoate
CID 67227162
2-(3-chlorophenoxy)-4-methylbenzoic acid
CID 55107381
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-[2-(dimethylamino)-2-oxoethoxy]phenoxy]benzoate
CID 67227208
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67228086
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
CID 67227051

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate?
The IUPAC name of methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate (CID 67226117) is methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate.
What is the SMILES notation for methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate?
The canonical SMILES for methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate is COC(=O)c1ccc(N2CCNCC2)cc1Oc1cccc(Cl)c1.
What is the InChIKey of methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate?
The InChIKey is XLCFIJXSUVTPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-23-18(22)16-6-5-14(21-9-7-20-8-10-21)12-17(16)24-15-4-2-3-13(19)11-15/h2-6,11-12,20H,7-10H2,1H3.
What are the key properties of methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate?
methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate has a molecular weight of 346.81 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate is sourced from PubChem (CID 67226117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).