1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone

C13H17ClN2O2 — CID 808459

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2O2/c1-18-10-13(17)16-7-5-15(6-8-16)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10H2,1H3
InChIKeyKALQLDJJCIZYTB-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.63
Rot. Bonds3

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone

1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone (PubChem CID 808459) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone
PubChem CID808459
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C13H17ClN2O2/c1-18-10-13(17)16-7-5-15(6-8-16)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10H2,1H3
InChIKeyKALQLDJJCIZYTB-UHFFFAOYSA-N
XLogP1.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone (CID 808459) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone?
The InChIKey is KALQLDJJCIZYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-18-10-13(17)16-7-5-15(6-8-16)12-4-2-3-11(14)9-12/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone?
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone has a molecular weight of 268.74 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 808459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).