(5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one

C22H26N2O2 — CID 96572578

IUPAC(5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one
SMILESCCCC[C@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(C)=O
InChIInChI=1S/C22H26N2O2/c1-3-4-12-21-15-24(22(26)16-23(21)17(2)25)20-13-8-11-19(14-20)18-9-6-5-7-10-18/h5-11,13-14,21H,3-4,12,15-16H2,1-2H3/t21-/m0/s1
InChIKeyJSBIXMTYKRBHHU-NRFANRHFSA-N
MW350.46 g/mol
LogP4.11
Rot. Bonds5

About (5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one

(5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one (PubChem CID 96572578) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one.

Molecular Properties

Compound Name(5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one
PubChem CID96572578
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one
SMILESCCCC[C@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(C)=O
InChIInChI=1S/C22H26N2O2/c1-3-4-12-21-15-24(22(26)16-23(21)17(2)25)20-13-8-11-19(14-20)18-9-6-5-7-10-18/h5-11,13-14,21H,3-4,12,15-16H2,1-2H3/t21-/m0/s1
InChIKeyJSBIXMTYKRBHHU-NRFANRHFSA-N
XLogP4.11
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one?
The IUPAC name of (5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one (CID 96572578) is (5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one.
What is the SMILES notation for (5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one?
The canonical SMILES for (5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one is CCCC[C@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(C)=O.
What is the InChIKey of (5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one?
The InChIKey is JSBIXMTYKRBHHU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-4-12-21-15-24(22(26)16-23(21)17(2)25)20-13-8-11-19(14-20)18-9-6-5-7-10-18/h5-11,13-14,21H,3-4,12,15-16H2,1-2H3/t21-/m0/s1.
What are the key properties of (5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one?
(5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one has a molecular weight of 350.46 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-acetyl-5-butyl-1-(3-phenylphenyl)piperazin-2-one is sourced from PubChem (CID 96572578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).