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

C21H26N2O2 — CID 44782482

IUPAC2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESCCC(Oc1ccc(C)cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-3-20(25-19-11-9-17(2)10-12-19)21(24)23-15-13-22(14-16-23)18-7-5-4-6-8-18/h4-12,20H,3,13-16H2,1-2H3
InChIKeyUKOFXGJBUAKNCL-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.50
Rot. Bonds5

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

2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one (PubChem CID 44782482) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
PubChem CID44782482
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESCCC(Oc1ccc(C)cc1)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-3-20(25-19-11-9-17(2)10-12-19)21(24)23-15-13-22(14-16-23)18-7-5-4-6-8-18/h4-12,20H,3,13-16H2,1-2H3
InChIKeyUKOFXGJBUAKNCL-UHFFFAOYSA-N
XLogP3.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 99132960
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
1-(4-benzylpiperazin-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 21472286
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 132663670
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-2-(4-methylphenoxy)butan-1-one
CID 9180724
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 30388193
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)butan-1-one
CID 92686007
2-(4-chloro-3-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 132662906
(2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 94027693
(2S)-2-(4-methylphenoxy)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]butan-1-one
CID 9181538

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one (CID 44782482) is 2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one is CCC(Oc1ccc(C)cc1)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is UKOFXGJBUAKNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-3-20(25-19-11-9-17(2)10-12-19)21(24)23-15-13-22(14-16-23)18-7-5-4-6-8-18/h4-12,20H,3,13-16H2,1-2H3.
What are the key properties of 2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 338.45 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 44782482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).