[(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate

C14H20N2O2 — CID 66769581

IUPAC[(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate
SMILESCC(=O)O[C@H]1CN(Cc2ccccc2)CCN1C
InChIInChI=1S/C14H20N2O2/c1-12(17)18-14-11-16(9-8-15(14)2)10-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyBDCFKWIGNPXABQ-AWEZNQCLSA-N
MW248.33 g/mol
LogP1.32
Rot. Bonds3

About [(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate

[(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate (PubChem CID 66769581) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is [(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate
PubChem CID66769581
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name[(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate
SMILESCC(=O)O[C@H]1CN(Cc2ccccc2)CCN1C
InChIInChI=1S/C14H20N2O2/c1-12(17)18-14-11-16(9-8-15(14)2)10-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyBDCFKWIGNPXABQ-AWEZNQCLSA-N
XLogP1.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
4-benzyl-2-fluoro-1-methylpiperazine
CID 57015746
4-benzyl-1-methyl-2-(2-methylsulfanylethyl)piperazine
CID 69210671
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
(2-acetyloxy-1-benzylpyrrolidin-3-yl) acetate
CID 69107040
3-(4-benzyl-1-methylpiperazin-2-yl)propan-1-amine
CID 82383657
1-[(3S,4S)-1-benzyl-4-hydroxy-4-methylpiperidin-3-yl]ethanone
CID 54122548
(1S)-1-(4-benzyl-1-methylpiperazin-2-yl)-2-methylpropan-1-amine
CID 82380060
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
2-[1-methyl-4-[(4-phenylmethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45220474
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
1-acetyl-4-benzylpiperazine-2-carboxamide
CID 110250206

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate?
The IUPAC name of [(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate (CID 66769581) is [(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate.
What is the SMILES notation for [(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate?
The canonical SMILES for [(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate is CC(=O)O[C@H]1CN(Cc2ccccc2)CCN1C.
What is the InChIKey of [(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate?
The InChIKey is BDCFKWIGNPXABQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-12(17)18-14-11-16(9-8-15(14)2)10-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate?
[(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate has a molecular weight of 248.33 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate is sourced from PubChem (CID 66769581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).