2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one

C22H28N2O2 — CID 46772607

IUPAC2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESCCC(Oc1cccc(C)c1C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H28N2O2/c1-4-20(26-21-12-8-9-17(2)18(21)3)22(25)24-15-13-23(14-16-24)19-10-6-5-7-11-19/h5-12,20H,4,13-16H2,1-3H3
InChIKeyJCVNGOIPUQMEMO-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.81
Rot. Bonds5

About 2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one

2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one (PubChem CID 46772607) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
PubChem CID46772607
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
SMILESCCC(Oc1cccc(C)c1C)C(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C22H28N2O2/c1-4-20(26-21-12-8-9-17(2)18(21)3)22(25)24-15-13-23(14-16-24)19-10-6-5-7-11-19/h5-12,20H,4,13-16H2,1-3H3
InChIKeyJCVNGOIPUQMEMO-UHFFFAOYSA-N
XLogP3.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
CID 92685129
(2S)-2-(2,3-dimethylphenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 99131307
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(2-methylphenoxy)butan-1-one
CID 38000480
(2S)-2-(2,3-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)butan-1-one
CID 94019570
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 40696529
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
2-(2-methylphenoxy)-1-[4-[2-(2-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]butan-1-one
CID 4981254
1-(4-benzhydrylpiperazin-1-yl)-2-(2-methylphenoxy)butan-1-one
CID 4945513
ethyl 1-[(2R)-2-(2,3-dimethylphenoxy)butanoyl]piperidine-4-carboxylate
CID 99951586
(2R)-2-(2-methylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 93488066
(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 99132960

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one (CID 46772607) is 2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one is CCC(Oc1cccc(C)c1C)C(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is JCVNGOIPUQMEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-4-20(26-21-12-8-9-17(2)18(21)3)22(25)24-15-13-23(14-16-24)19-10-6-5-7-11-19/h5-12,20H,4,13-16H2,1-3H3.
What are the key properties of 2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one?
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 46772607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).