methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride

C20H25ClN2O2 — CID 74889914

IUPACmethyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1CN1CCN[C@@H](Cc2ccccc2)C1.Cl
InChIInChI=1S/C20H24N2O2.ClH/c1-24-20(23)19-10-6-5-9-17(19)14-22-12-11-21-18(15-22)13-16-7-3-2-4-8-16;/h2-10,18,21H,11-15H2,1H3;1H/t18-;/m0./s1
InChIKeyXVZCZOCOQPYMLC-FERBBOLQSA-N
MW360.89 g/mol
LogP2.91
Rot. Bonds5

About methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride

methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride (PubChem CID 74889914) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride
PubChem CID74889914
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Namemethyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1CN1CCN[C@@H](Cc2ccccc2)C1.Cl
InChIInChI=1S/C20H24N2O2.ClH/c1-24-20(23)19-10-6-5-9-17(19)14-22-12-11-21-18(15-22)13-16-7-3-2-4-8-16;/h2-10,18,21H,11-15H2,1H3;1H/t18-;/m0./s1
InChIKeyXVZCZOCOQPYMLC-FERBBOLQSA-N
XLogP2.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-1-[(2-methylphenyl)methyl]piperazine
CID 64834107
methyl 2-[(3R)-3-benzylpiperazin-1-yl]benzoate
CID 45072865
methyl 2-[(3S)-3-benzylpiperazin-1-yl]benzoate
CID 45072871
methyl 2-(piperazin-1-ylmethyl)benzoate
CID 44829012
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
3-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoic acid;hydrochloride
CID 146013000
methyl 2-[[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]methyl]benzoate
CID 98870833
1-(3-benzylpiperazin-1-yl)ethanone;hydrochloride
CID 75366058
methyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzoate
CID 82958535
1-[(3R)-3-benzylpiperazin-1-yl]ethanone
CID 94985339
methyl 2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoate
CID 82969270
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride (CID 74889914) is methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride is COC(=O)c1ccccc1CN1CCN[C@@H](Cc2ccccc2)C1.Cl.
What is the InChIKey of methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride?
The InChIKey is XVZCZOCOQPYMLC-FERBBOLQSA-N. The full InChI is InChI=1S/C20H24N2O2.ClH/c1-24-20(23)19-10-6-5-9-17(19)14-22-12-11-21-18(15-22)13-16-7-3-2-4-8-16;/h2-10,18,21H,11-15H2,1H3;1H/t18-;/m0./s1.
What are the key properties of methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride?
methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride has a molecular weight of 360.89 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-3-benzylpiperazin-1-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 74889914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).