1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone

C22H28N2O2 — CID 1069898

IUPAC1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCOc1ccc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)c(C)c1C
InChIInChI=1S/C22H28N2O2/c1-16-17(2)22(26-4)10-7-20(16)15-23-11-13-24(14-12-23)21-8-5-19(6-9-21)18(3)25/h5-10H,11-15H2,1-4H3
InChIKeyJKSJLDHUHBNYEY-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.84
Rot. Bonds5

About 1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 1069898) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone
PubChem CID1069898
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone
SMILESCOc1ccc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)c(C)c1C
InChIInChI=1S/C22H28N2O2/c1-16-17(2)22(26-4)10-7-20(16)15-23-11-13-24(14-12-23)21-8-5-19(6-9-21)18(3)25/h5-10H,11-15H2,1-4H3
InChIKeyJKSJLDHUHBNYEY-UHFFFAOYSA-N
XLogP3.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone (CID 1069898) is 1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone is COc1ccc(CN2CCN(c3ccc(C(C)=O)cc3)CC2)c(C)c1C.
What is the InChIKey of 1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is JKSJLDHUHBNYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-16-17(2)22(26-4)10-7-20(16)15-23-11-13-24(14-12-23)21-8-5-19(6-9-21)18(3)25/h5-10H,11-15H2,1-4H3.
What are the key properties of 1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone?
1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 352.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 1069898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).