methyl 2-(piperazin-1-ylmethyl)benzoate

C13H18N2O2 — CID 44829012

IUPACmethyl 2-(piperazin-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CN1CCNCC1
InChIInChI=1S/C13H18N2O2/c1-17-13(16)12-5-3-2-4-11(12)10-15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3
InChIKeyQPJHELBSKJJVPB-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.88
Rot. Bonds3

About methyl 2-(piperazin-1-ylmethyl)benzoate

methyl 2-(piperazin-1-ylmethyl)benzoate (PubChem CID 44829012) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 2-(piperazin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(piperazin-1-ylmethyl)benzoate
PubChem CID44829012
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Namemethyl 2-(piperazin-1-ylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CN1CCNCC1
InChIInChI=1S/C13H18N2O2/c1-17-13(16)12-5-3-2-4-11(12)10-15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3
InChIKeyQPJHELBSKJJVPB-UHFFFAOYSA-N
XLogP0.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
N-methyl-2-(piperazin-1-ylmethyl)benzamide
CID 82510273
methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
CID 119961744
methyl 2,4-dimethyl-5-(piperazin-1-ylmethyl)benzoate
CID 117410910
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833
methyl 2-[(2-ethylpiperazin-1-yl)methyl]benzoate
CID 75088546
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
CID 82957081
methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 74889914
methyl 2-(piperazin-1-ylmethyl)furan-3-carboxylate
CID 43162349

Frequently Asked Questions

What is the IUPAC name of methyl 2-(piperazin-1-ylmethyl)benzoate?
The IUPAC name of methyl 2-(piperazin-1-ylmethyl)benzoate (CID 44829012) is methyl 2-(piperazin-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 2-(piperazin-1-ylmethyl)benzoate?
The canonical SMILES for methyl 2-(piperazin-1-ylmethyl)benzoate is COC(=O)c1ccccc1CN1CCNCC1.
What is the InChIKey of methyl 2-(piperazin-1-ylmethyl)benzoate?
The InChIKey is QPJHELBSKJJVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-17-13(16)12-5-3-2-4-11(12)10-15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3.
What are the key properties of methyl 2-(piperazin-1-ylmethyl)benzoate?
methyl 2-(piperazin-1-ylmethyl)benzoate has a molecular weight of 234.30 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(piperazin-1-ylmethyl)benzoate is sourced from PubChem (CID 44829012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).