2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one

C22H28N2O2 — CID 142633495

IUPAC2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one
SMILESCCC(Cc1ccccc1)(OC)C(=O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-22(26-2,17-18-7-5-4-6-8-18)21(25)19-9-11-20(12-10-19)24-15-13-23-14-16-24/h4-12,23H,3,13-17H2,1-2H3
InChIKeyCLQPERVUWLRISC-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.32
Rot. Bonds7

About 2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one

2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one (PubChem CID 142633495) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one.

Molecular Properties

Compound Name2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one
PubChem CID142633495
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one
SMILESCCC(Cc1ccccc1)(OC)C(=O)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C22H28N2O2/c1-3-22(26-2,17-18-7-5-4-6-8-18)21(25)19-9-11-20(12-10-19)24-15-13-23-14-16-24/h4-12,23H,3,13-17H2,1-2H3
InChIKeyCLQPERVUWLRISC-UHFFFAOYSA-N
XLogP3.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one?
The IUPAC name of 2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one (CID 142633495) is 2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one.
What is the SMILES notation for 2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one?
The canonical SMILES for 2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one is CCC(Cc1ccccc1)(OC)C(=O)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one?
The InChIKey is CLQPERVUWLRISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-3-22(26-2,17-18-7-5-4-6-8-18)21(25)19-9-11-20(12-10-19)24-15-13-23-14-16-24/h4-12,23H,3,13-17H2,1-2H3.
What are the key properties of 2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one?
2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-methoxy-1-(4-piperazin-1-ylphenyl)butan-1-one is sourced from PubChem (CID 142633495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).