(5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one

C14H17ClN2O2 — CID 23395661

IUPAC(5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one
SMILESC=CC[C@H]1CN(c2ccc(Cl)c(OC)c2)C(=O)CN1
InChIInChI=1S/C14H17ClN2O2/c1-3-4-10-9-17(14(18)8-16-10)11-5-6-12(15)13(7-11)19-2/h3,5-7,10,16H,1,4,8-9H2,2H3/t10-/m0/s1
InChIKeyVZAZHFMUCBIMED-JTQLQIEISA-N
MW280.76 g/mol
LogP2.23
Rot. Bonds4

About (5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one

(5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one (PubChem CID 23395661) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is (5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one.

Molecular Properties

Compound Name(5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one
PubChem CID23395661
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name(5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one
SMILESC=CC[C@H]1CN(c2ccc(Cl)c(OC)c2)C(=O)CN1
InChIInChI=1S/C14H17ClN2O2/c1-3-4-10-9-17(14(18)8-16-10)11-5-6-12(15)13(7-11)19-2/h3,5-7,10,16H,1,4,8-9H2,2H3/t10-/m0/s1
InChIKeyVZAZHFMUCBIMED-JTQLQIEISA-N
XLogP2.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one?
The IUPAC name of (5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one (CID 23395661) is (5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one.
What is the SMILES notation for (5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one?
The canonical SMILES for (5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one is C=CC[C@H]1CN(c2ccc(Cl)c(OC)c2)C(=O)CN1.
What is the InChIKey of (5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one?
The InChIKey is VZAZHFMUCBIMED-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-3-4-10-9-17(14(18)8-16-10)11-5-6-12(15)13(7-11)19-2/h3,5-7,10,16H,1,4,8-9H2,2H3/t10-/m0/s1.
What are the key properties of (5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one?
(5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one has a molecular weight of 280.76 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(4-chloro-3-methoxyphenyl)-5-prop-2-enylpiperazin-2-one is sourced from PubChem (CID 23395661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).