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

C23H30N2O2 — CID 112791503

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H30N2O2/c1-18-7-4-9-21(17-18)27-16-6-11-23(26)25-14-12-24(13-15-25)22-10-5-8-19(2)20(22)3/h4-5,7-10,17H,6,11-16H2,1-3H3
InChIKeyYOQHWXBXGBZZBB-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.12
Rot. Bonds6

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one (PubChem CID 112791503) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
PubChem CID112791503
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
SMILESCc1cccc(OCCCC(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H30N2O2/c1-18-7-4-9-21(17-18)27-16-6-11-23(26)25-14-12-24(13-15-25)22-10-5-8-19(2)20(22)3/h4-5,7-10,17H,6,11-16H2,1-3H3
InChIKeyYOQHWXBXGBZZBB-UHFFFAOYSA-N
XLogP4.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.12
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-phenoxybutan-1-one
CID 2164014
4-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]butan-1-one
CID 27825501
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenoxy)propan-1-one
CID 2509747
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
3-(3-hydroxyphenoxy)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4741215
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 112791473
2-(2,5-dimethylphenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2709451
3-(3,5-dimethoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 40708471
4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112768149
1-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one (CID 112791503) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one is Cc1cccc(OCCCC(=O)N2CCN(c3cccc(C)c3C)CC2)c1.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
The InChIKey is YOQHWXBXGBZZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-18-7-4-9-21(17-18)27-16-6-11-23(26)25-14-12-24(13-15-25)22-10-5-8-19(2)20(22)3/h4-5,7-10,17H,6,11-16H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one has a molecular weight of 366.51 g/mol, XLogP of 4.12, 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-(3-methylphenoxy)butan-1-one is sourced from PubChem (CID 112791503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).