methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate

C19H22N2O2 — CID 10804905

IUPACmethyl 4-[phenyl(piperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C19H22N2O2/c1-23-19(22)17-9-7-16(8-10-17)18(15-5-3-2-4-6-15)21-13-11-20-12-14-21/h2-10,18,20H,11-14H2,1H3
InChIKeyMGBUATLXUGLLFO-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.47
Rot. Bonds4

About methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate

methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate (PubChem CID 10804905) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[phenyl(piperazin-1-yl)methyl]benzoate
PubChem CID10804905
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Namemethyl 4-[phenyl(piperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C19H22N2O2/c1-23-19(22)17-9-7-16(8-10-17)18(15-5-3-2-4-6-15)21-13-11-20-12-14-21/h2-10,18,20H,11-14H2,1H3
InChIKeyMGBUATLXUGLLFO-UHFFFAOYSA-N
XLogP2.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate (CID 10804905) is methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate is COC(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1.
What is the InChIKey of methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate?
The InChIKey is MGBUATLXUGLLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-23-19(22)17-9-7-16(8-10-17)18(15-5-3-2-4-6-15)21-13-11-20-12-14-21/h2-10,18,20H,11-14H2,1H3.
What are the key properties of methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate?
methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate has a molecular weight of 310.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[phenyl(piperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 10804905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).