methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate

C21H26N2O2 — CID 827251

IUPACmethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate
SMILESCOC(=O)c1cccc(CCN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O2/c1-25-21(24)20-9-5-8-18(16-20)10-11-22-12-14-23(15-13-22)17-19-6-3-2-4-7-19/h2-9,16H,10-15,17H2,1H3
InChIKeyQSMCUEYNVUETBH-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.83
Rot. Bonds6

About methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate

methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate (PubChem CID 827251) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate
PubChem CID827251
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate
SMILESCOC(=O)c1cccc(CCN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H26N2O2/c1-25-21(24)20-9-5-8-18(16-20)10-11-22-12-14-23(15-13-22)17-19-6-3-2-4-7-19/h2-9,16H,10-15,17H2,1H3
InChIKeyQSMCUEYNVUETBH-UHFFFAOYSA-N
XLogP2.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate?
The IUPAC name of methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate (CID 827251) is methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate?
The canonical SMILES for methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate is COC(=O)c1cccc(CCN2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate?
The InChIKey is QSMCUEYNVUETBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-25-21(24)20-9-5-8-18(16-20)10-11-22-12-14-23(15-13-22)17-19-6-3-2-4-7-19/h2-9,16H,10-15,17H2,1H3.
What are the key properties of methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate?
methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate has a molecular weight of 338.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-benzylpiperazin-1-yl)ethyl]benzoate is sourced from PubChem (CID 827251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).