4-(2-phenylethyl)piperazin-4-ium-2-one

C12H17N2O+ — CID 8547164

IUPAC4-(2-phenylethyl)piperazin-4-ium-2-one
SMILESO=C1C[NH+](CCc2ccccc2)CCN1
InChIInChI=1S/C12H16N2O/c15-12-10-14(9-7-13-12)8-6-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,13,15)/p+1
InChIKeyHZMCBPBRQHSZMM-UHFFFAOYSA-O
MW205.28 g/mol
LogP-0.76
Rot. Bonds3

About 4-(2-phenylethyl)piperazin-4-ium-2-one

4-(2-phenylethyl)piperazin-4-ium-2-one (PubChem CID 8547164) has the molecular formula C12H17N2O+ and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-(2-phenylethyl)piperazin-4-ium-2-one.

Molecular Properties

Compound Name4-(2-phenylethyl)piperazin-4-ium-2-one
PubChem CID8547164
Molecular FormulaC12H17N2O+
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name4-(2-phenylethyl)piperazin-4-ium-2-one
SMILESO=C1C[NH+](CCc2ccccc2)CCN1
InChIInChI=1S/C12H16N2O/c15-12-10-14(9-7-13-12)8-6-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,13,15)/p+1
InChIKeyHZMCBPBRQHSZMM-UHFFFAOYSA-O
XLogP-0.76
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)piperazin-4-ium-2-one?
The IUPAC name of 4-(2-phenylethyl)piperazin-4-ium-2-one (CID 8547164) is 4-(2-phenylethyl)piperazin-4-ium-2-one.
What is the SMILES notation for 4-(2-phenylethyl)piperazin-4-ium-2-one?
The canonical SMILES for 4-(2-phenylethyl)piperazin-4-ium-2-one is O=C1C[NH+](CCc2ccccc2)CCN1.
What is the InChIKey of 4-(2-phenylethyl)piperazin-4-ium-2-one?
The InChIKey is HZMCBPBRQHSZMM-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H16N2O/c15-12-10-14(9-7-13-12)8-6-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,13,15)/p+1.
What are the key properties of 4-(2-phenylethyl)piperazin-4-ium-2-one?
4-(2-phenylethyl)piperazin-4-ium-2-one has a molecular weight of 205.28 g/mol, XLogP of -0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)piperazin-4-ium-2-one is sourced from PubChem (CID 8547164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).