methyl 3-(4-benzylpiperazin-2-yl)benzoate

C19H22N2O2 — CID 162408491

IUPACmethyl 3-(4-benzylpiperazin-2-yl)benzoate
SMILESCOC(=O)c1cccc(C2CN(Cc3ccccc3)CCN2)c1
InChIInChI=1S/C19H22N2O2/c1-23-19(22)17-9-5-8-16(12-17)18-14-21(11-10-20-18)13-15-6-3-2-4-7-15/h2-9,12,18,20H,10-11,13-14H2,1H3
InChIKeyYONNOWCECQXJPB-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.62
Rot. Bonds4

About methyl 3-(4-benzylpiperazin-2-yl)benzoate

methyl 3-(4-benzylpiperazin-2-yl)benzoate (PubChem CID 162408491) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is methyl 3-(4-benzylpiperazin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-benzylpiperazin-2-yl)benzoate
PubChem CID162408491
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Namemethyl 3-(4-benzylpiperazin-2-yl)benzoate
SMILESCOC(=O)c1cccc(C2CN(Cc3ccccc3)CCN2)c1
InChIInChI=1S/C19H22N2O2/c1-23-19(22)17-9-5-8-16(12-17)18-14-21(11-10-20-18)13-15-6-3-2-4-7-15/h2-9,12,18,20H,10-11,13-14H2,1H3
InChIKeyYONNOWCECQXJPB-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-benzyl-3-phenylpiperazine
CID 51910764
methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
CID 22645405
methyl 3-[(2R)-piperazin-2-yl]benzoate
CID 171194660
methyl 3-piperidin-2-ylbenzoate;hydrochloride
CID 91798908
methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate
CID 45072914
methyl 3-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072864
4-(4-benzylpiperazin-2-yl)benzaldehyde
CID 166460961
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
methyl 3-[[4-(2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methyl]benzoate
CID 19423543
methyl 4-[4-(2,2,2-trifluoroethyl)piperazin-2-yl]benzoate
CID 166158628
3-[[(3R)-3-propylpiperazin-1-yl]methyl]benzoic acid
CID 45072728
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-benzylpiperazin-2-yl)benzoate?
The IUPAC name of methyl 3-(4-benzylpiperazin-2-yl)benzoate (CID 162408491) is methyl 3-(4-benzylpiperazin-2-yl)benzoate.
What is the SMILES notation for methyl 3-(4-benzylpiperazin-2-yl)benzoate?
The canonical SMILES for methyl 3-(4-benzylpiperazin-2-yl)benzoate is COC(=O)c1cccc(C2CN(Cc3ccccc3)CCN2)c1.
What is the InChIKey of methyl 3-(4-benzylpiperazin-2-yl)benzoate?
The InChIKey is YONNOWCECQXJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-23-19(22)17-9-5-8-16(12-17)18-14-21(11-10-20-18)13-15-6-3-2-4-7-15/h2-9,12,18,20H,10-11,13-14H2,1H3.
What are the key properties of methyl 3-(4-benzylpiperazin-2-yl)benzoate?
methyl 3-(4-benzylpiperazin-2-yl)benzoate has a molecular weight of 310.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-benzylpiperazin-2-yl)benzoate is sourced from PubChem (CID 162408491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).