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

C20H24N2O2 — CID 3072786

IUPACmethyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2O2/c1-24-20(23)19-10-6-5-9-18(19)16-22-13-11-21(12-14-22)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyMYPGWNLQXWVQBW-UHFFFAOYSA-N
MW324.42 g/mol
LogP2.79
Rot. Bonds5

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

methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate (PubChem CID 3072786) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate
PubChem CID3072786
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Namemethyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H24N2O2/c1-24-20(23)19-10-6-5-9-18(19)16-22-13-11-21(12-14-22)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
InChIKeyMYPGWNLQXWVQBW-UHFFFAOYSA-N
XLogP2.79
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate (CID 3072786) is methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate is COC(=O)c1ccccc1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate?
The InChIKey is MYPGWNLQXWVQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-24-20(23)19-10-6-5-9-18(19)16-22-13-11-21(12-14-22)15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3.
What are the key properties of methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate?
methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate has a molecular weight of 324.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-benzylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 3072786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).