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

C22H28N2O2 — CID 2669167

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H28N2O2/c1-17-5-4-6-21(18(17)2)23-13-15-24(16-14-23)22(25)12-9-19-7-10-20(26-3)11-8-19/h4-8,10-11H,9,12-16H2,1-3H3
InChIKeyKWDPLSXOAYYBPD-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.59
Rot. Bonds5

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

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 2669167) 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]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID2669167
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C22H28N2O2/c1-17-5-4-6-21(18(17)2)23-13-15-24(16-14-23)22(25)12-9-19-7-10-20(26-3)11-8-19/h4-8,10-11H,9,12-16H2,1-3H3
InChIKeyKWDPLSXOAYYBPD-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 2669167) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(c3cccc(C)c3C)CC2)cc1.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is KWDPLSXOAYYBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-17-5-4-6-21(18(17)2)23-13-15-24(16-14-23)22(25)12-9-19-7-10-20(26-3)11-8-19/h4-8,10-11H,9,12-16H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 352.48 g/mol, XLogP of 3.59, 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]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 2669167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).