methyl 3-(1-methylpiperazin-2-yl)benzoate

C13H18N2O2 — CID 73439126

IUPACmethyl 3-(1-methylpiperazin-2-yl)benzoate
SMILESCOC(=O)c1cccc(C2CNCCN2C)c1
InChIInChI=1S/C13H18N2O2/c1-15-7-6-14-9-12(15)10-4-3-5-11(8-10)13(16)17-2/h3-5,8,12,14H,6-7,9H2,1-2H3
InChIKeyJOCDUEHUXDUIQE-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.05
Rot. Bonds2

About methyl 3-(1-methylpiperazin-2-yl)benzoate

methyl 3-(1-methylpiperazin-2-yl)benzoate (PubChem CID 73439126) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 3-(1-methylpiperazin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-methylpiperazin-2-yl)benzoate
PubChem CID73439126
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namemethyl 3-(1-methylpiperazin-2-yl)benzoate
SMILESCOC(=O)c1cccc(C2CNCCN2C)c1
InChIInChI=1S/C13H18N2O2/c1-15-7-6-14-9-12(15)10-4-3-5-11(8-10)13(16)17-2/h3-5,8,12,14H,6-7,9H2,1-2H3
InChIKeyJOCDUEHUXDUIQE-UHFFFAOYSA-N
XLogP1.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methylpiperazin-2-yl)benzoate?
The IUPAC name of methyl 3-(1-methylpiperazin-2-yl)benzoate (CID 73439126) is methyl 3-(1-methylpiperazin-2-yl)benzoate.
What is the SMILES notation for methyl 3-(1-methylpiperazin-2-yl)benzoate?
The canonical SMILES for methyl 3-(1-methylpiperazin-2-yl)benzoate is COC(=O)c1cccc(C2CNCCN2C)c1.
What is the InChIKey of methyl 3-(1-methylpiperazin-2-yl)benzoate?
The InChIKey is JOCDUEHUXDUIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15-7-6-14-9-12(15)10-4-3-5-11(8-10)13(16)17-2/h3-5,8,12,14H,6-7,9H2,1-2H3.
What are the key properties of methyl 3-(1-methylpiperazin-2-yl)benzoate?
methyl 3-(1-methylpiperazin-2-yl)benzoate has a molecular weight of 234.30 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methylpiperazin-2-yl)benzoate is sourced from PubChem (CID 73439126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).