methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate

C15H22N2O3 — CID 82353020

IUPACmethyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
SMILESCOC(=O)c1cccc(COCCN2CCNCC2)c1
InChIInChI=1S/C15H22N2O3/c1-19-15(18)14-4-2-3-13(11-14)12-20-10-9-17-7-5-16-6-8-17/h2-4,11,16H,5-10,12H2,1H3
InChIKeyLOOLEVLHDDFVMZ-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.89
Rot. Bonds6

About methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate

methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate (PubChem CID 82353020) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
PubChem CID82353020
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
SMILESCOC(=O)c1cccc(COCCN2CCNCC2)c1
InChIInChI=1S/C15H22N2O3/c1-19-15(18)14-4-2-3-13(11-14)12-20-10-9-17-7-5-16-6-8-17/h2-4,11,16H,5-10,12H2,1H3
InChIKeyLOOLEVLHDDFVMZ-UHFFFAOYSA-N
XLogP0.89
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
methyl 3-(2-piperidin-2-ylethoxymethyl)benzoate
CID 82353189
methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate
CID 119994766
1-(2-phenylmethoxyethyl)piperazine;dihydrochloride
CID 154704526
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
CID 170862443
benzyl N-[2-(2-piperazin-1-ylethoxy)ethyl]carbamate
CID 138695504
1-[2-[(3-fluoro-4-methoxyphenyl)methoxy]ethyl]piperazine
CID 98018148
methyl 3-[2-(2-methylpropylamino)ethoxymethyl]benzoate
CID 176845562
methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate
CID 45073009
methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate
CID 75088533
methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate
CID 95821041

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate?
The IUPAC name of methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate (CID 82353020) is methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate.
What is the SMILES notation for methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate?
The canonical SMILES for methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate is COC(=O)c1cccc(COCCN2CCNCC2)c1.
What is the InChIKey of methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate?
The InChIKey is LOOLEVLHDDFVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-19-15(18)14-4-2-3-13(11-14)12-20-10-9-17-7-5-16-6-8-17/h2-4,11,16H,5-10,12H2,1H3.
What are the key properties of methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate?
methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate has a molecular weight of 278.35 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate is sourced from PubChem (CID 82353020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).