(3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one

C13H18N2O2 — CID 141490580

IUPAC(3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one
SMILESCC[C@@H]1NCCN(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C13H18N2O2/c1-3-12-13(16)15(9-8-14-12)10-4-6-11(17-2)7-5-10/h4-7,12,14H,3,8-9H2,1-2H3/t12-/m0/s1
InChIKeyZHLDWYGBUBGJIY-LBPRGKRZSA-N
MW234.30 g/mol
LogP1.41
Rot. Bonds3

About (3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one

(3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one (PubChem CID 141490580) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one
PubChem CID141490580
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one
SMILESCC[C@@H]1NCCN(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C13H18N2O2/c1-3-12-13(16)15(9-8-14-12)10-4-6-11(17-2)7-5-10/h4-7,12,14H,3,8-9H2,1-2H3/t12-/m0/s1
InChIKeyZHLDWYGBUBGJIY-LBPRGKRZSA-N
XLogP1.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one?
The IUPAC name of (3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one (CID 141490580) is (3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one.
What is the SMILES notation for (3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one?
The canonical SMILES for (3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one is CC[C@@H]1NCCN(c2ccc(OC)cc2)C1=O.
What is the InChIKey of (3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one?
The InChIKey is ZHLDWYGBUBGJIY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-12-13(16)15(9-8-14-12)10-4-6-11(17-2)7-5-10/h4-7,12,14H,3,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one?
(3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-(4-methoxyphenyl)piperazin-2-one is sourced from PubChem (CID 141490580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).