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

C22H28N2O2 — CID 2164014

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C
InChIInChI=1S/C22H28N2O2/c1-18-8-6-11-21(19(18)2)23-13-15-24(16-14-23)22(25)12-7-17-26-20-9-4-3-5-10-20/h3-6,8-11H,7,12-17H2,1-2H3
InChIKeyHTPIIGRHHUDSMN-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.81
Rot. Bonds6

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 2164014) 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]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID2164014
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C
InChIInChI=1S/C22H28N2O2/c1-18-8-6-11-21(19(18)2)23-13-15-24(16-14-23)22(25)12-7-17-26-20-9-4-3-5-10-20/h3-6,8-11H,7,12-17H2,1-2H3
InChIKeyHTPIIGRHHUDSMN-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 112791503
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one
CID 2509747
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 55345739
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 112791473
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 7661767
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
4-phenoxy-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108535966
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
3-(3-hydroxyphenoxy)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4741215
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one (CID 2164014) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one is Cc1cccc(N2CCN(C(=O)CCCOc3ccccc3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is HTPIIGRHHUDSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-18-8-6-11-21(19(18)2)23-13-15-24(16-14-23)22(25)12-7-17-26-20-9-4-3-5-10-20/h3-6,8-11H,7,12-17H2,1-2H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.81, 6 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]-4-phenoxybutan-1-one is sourced from PubChem (CID 2164014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).