1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one

C22H28N2O2 — CID 2930993

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
SMILESCCC(Oc1ccccc1)C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C22H28N2O2/c1-4-21(26-19-10-6-5-7-11-19)22(25)24-15-13-23(14-16-24)20-12-8-9-17(2)18(20)3/h5-12,21H,4,13-16H2,1-3H3
InChIKeyXICHPIMKAHZCET-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.81
Rot. Bonds5

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one (PubChem CID 2930993) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
PubChem CID2930993
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
SMILESCCC(Oc1ccccc1)C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C22H28N2O2/c1-4-21(26-19-10-6-5-7-11-19)22(25)24-15-13-23(14-16-24)20-12-8-9-17(2)18(20)3/h5-12,21H,4,13-16H2,1-3H3
InChIKeyXICHPIMKAHZCET-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-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 40696529
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
2-(2,3-dimethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 46772607
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenoxy)butan-1-one
CID 28633499
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-ethylphenoxy)propan-1-one
CID 93487021
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
2-(3,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 132657409
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 99132960
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)butan-1-one
CID 92685129

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one (CID 2930993) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one is CCC(Oc1ccccc1)C(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one?
The InChIKey is XICHPIMKAHZCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-4-21(26-19-10-6-5-7-11-19)22(25)24-15-13-23(14-16-24)20-12-8-9-17(2)18(20)3/h5-12,21H,4,13-16H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-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 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one is sourced from PubChem (CID 2930993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).