1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride

C23H33ClN2O3 — CID 91937908

IUPAC1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccccc1N1CCN(CCOCCOc2c(C)cccc2C)CC1.Cl
InChIInChI=1S/C23H32N2O3.ClH/c1-19-7-6-8-20(2)23(19)28-18-17-27-16-15-24-11-13-25(14-12-24)21-9-4-5-10-22(21)26-3;/h4-10H,11-18H2,1-3H3;1H
InChIKeyNUBMGKAYXIYCOW-UHFFFAOYSA-N
MW420.98 g/mol
LogP3.95
Rot. Bonds9

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

1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride (PubChem CID 91937908) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
PubChem CID91937908
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Name1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccccc1N1CCN(CCOCCOc2c(C)cccc2C)CC1.Cl
InChIInChI=1S/C23H32N2O3.ClH/c1-19-7-6-8-20(2)23(19)28-18-17-27-16-15-24-11-13-25(14-12-24)21-9-4-5-10-22(21)26-3;/h4-10H,11-18H2,1-3H3;1H
InChIKeyNUBMGKAYXIYCOW-UHFFFAOYSA-N
XLogP3.95
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride (CID 91937908) is 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride is COc1ccccc1N1CCN(CCOCCOc2c(C)cccc2C)CC1.Cl.
What is the InChIKey of 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is NUBMGKAYXIYCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3.ClH/c1-19-7-6-8-20(2)23(19)28-18-17-27-16-15-24-11-13-25(14-12-24)21-9-4-5-10-22(21)26-3;/h4-10H,11-18H2,1-3H3;1H.
What are the key properties of 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride?
1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 420.98 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethyl]-4-(2-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 91937908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).