1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine

C21H28N2O — CID 67327200

IUPAC1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine
SMILESCc1cccc(OCCc2ccc(CN3CCNCC3)cc2)c1C
InChIInChI=1S/C21H28N2O/c1-17-4-3-5-21(18(17)2)24-15-10-19-6-8-20(9-7-19)16-23-13-11-22-12-14-23/h3-9,22H,10-16H2,1-2H3
InChIKeyUTHKGIFDPHTOGI-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.33
Rot. Bonds6

About 1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine

1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine (PubChem CID 67327200) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine
PubChem CID67327200
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine
SMILESCc1cccc(OCCc2ccc(CN3CCNCC3)cc2)c1C
InChIInChI=1S/C21H28N2O/c1-17-4-3-5-21(18(17)2)24-15-10-19-6-8-20(9-7-19)16-23-13-11-22-12-14-23/h3-9,22H,10-16H2,1-2H3
InChIKeyUTHKGIFDPHTOGI-UHFFFAOYSA-N
XLogP3.33
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine?
The IUPAC name of 1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine (CID 67327200) is 1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine.
What is the SMILES notation for 1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine?
The canonical SMILES for 1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine is Cc1cccc(OCCc2ccc(CN3CCNCC3)cc2)c1C.
What is the InChIKey of 1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine?
The InChIKey is UTHKGIFDPHTOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-17-4-3-5-21(18(17)2)24-15-10-19-6-8-20(9-7-19)16-23-13-11-22-12-14-23/h3-9,22H,10-16H2,1-2H3.
What are the key properties of 1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine?
1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine has a molecular weight of 324.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(2,3-dimethylphenoxy)ethyl]phenyl]methyl]piperazine is sourced from PubChem (CID 67327200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).