1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one

C22H28N2O2 — CID 21472286

IUPAC1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
SMILESCCC(Oc1ccc(C)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28N2O2/c1-3-21(26-20-11-9-18(2)10-12-20)22(25)24-15-13-23(14-16-24)17-19-7-5-4-6-8-19/h4-12,21H,3,13-17H2,1-2H3
InChIKeyBQWIMGOQKPLVQM-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.50
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one

1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one (PubChem CID 21472286) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
PubChem CID21472286
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
SMILESCCC(Oc1ccc(C)cc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H28N2O2/c1-3-21(26-20-11-9-18(2)10-12-20)22(25)24-15-13-23(14-16-24)17-19-7-5-4-6-8-19/h4-12,21H,3,13-17H2,1-2H3
InChIKeyBQWIMGOQKPLVQM-UHFFFAOYSA-N
XLogP3.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(4-ethylphenoxy)butan-1-one
CID 132654804
(2R)-1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 30390452
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)propan-1-one
CID 17200498
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
1-(4-benzylpiperazin-1-yl)-2-phenoxyoctan-1-one
CID 21472215
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
2-(4-methylphenyl)-7-[[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 51695359
1-(4-benzylpiperazin-1-yl)-2-(3,4-dichlorophenoxy)hexan-1-one
CID 21472246
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 9180724
(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 99132960
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one (CID 21472286) is 1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one is CCC(Oc1ccc(C)cc1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one?
The InChIKey is BQWIMGOQKPLVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-3-21(26-20-11-9-18(2)10-12-20)22(25)24-15-13-23(14-16-24)17-19-7-5-4-6-8-19/h4-12,21H,3,13-17H2,1-2H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one?
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one is sourced from PubChem (CID 21472286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).