1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride

C22H31ClN2O2 — CID 54598062

IUPAC1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCOc2c(C)cccc2C)CC1.Cl
InChIInChI=1S/C22H30N2O2.ClH/c1-18-8-6-9-19(2)22(18)26-17-7-12-23-13-15-24(16-14-23)20-10-4-5-11-21(20)25-3;/h4-6,8-11H,7,12-17H2,1-3H3;1H
InChIKeyAIVAMIDHQVBRBJ-UHFFFAOYSA-N
MW390.96 g/mol
LogP4.32
Rot. Bonds7

About 1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride

1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride (PubChem CID 54598062) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
PubChem CID54598062
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC Name1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCOc2c(C)cccc2C)CC1.Cl
InChIInChI=1S/C22H30N2O2.ClH/c1-18-8-6-9-19(2)22(18)26-17-7-12-23-13-15-24(16-14-23)20-10-4-5-11-21(20)25-3;/h4-6,8-11H,7,12-17H2,1-3H3;1H
InChIKeyAIVAMIDHQVBRBJ-UHFFFAOYSA-N
XLogP4.32
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride (CID 54598062) is 1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride is COc1ccccc1N1CCN(CCCOc2c(C)cccc2C)CC1.Cl.
What is the InChIKey of 1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is AIVAMIDHQVBRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2.ClH/c1-18-8-6-9-19(2)22(18)26-17-7-12-23-13-15-24(16-14-23)20-10-4-5-11-21(20)25-3;/h4-6,8-11H,7,12-17H2,1-3H3;1H.
What are the key properties of 1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 390.96 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 54598062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).