1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride

C28H35ClN2O3 — CID 118720212

IUPAC1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride
SMILESCOc1cc(OC)cc(OCc2ccc(CCN3CCN(c4ccccc4C)CC3)cc2)c1.Cl
InChIInChI=1S/C28H34N2O3.ClH/c1-22-6-4-5-7-28(22)30-16-14-29(15-17-30)13-12-23-8-10-24(11-9-23)21-33-27-19-25(31-2)18-26(20-27)32-3;/h4-11,18-20H,12-17,21H2,1-3H3;1H
InChIKeyLGKXXVZFZVVRIZ-UHFFFAOYSA-N
MW483.05 g/mol
LogP5.38
Rot. Bonds9

About 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride

1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride (PubChem CID 118720212) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 g/mol. Its IUPAC name is 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride
PubChem CID118720212
Molecular FormulaC28H35ClN2O3
Molecular Weight483.05 g/mol
Exact Mass482.23
IUPAC Name1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride
SMILESCOc1cc(OC)cc(OCc2ccc(CCN3CCN(c4ccccc4C)CC3)cc2)c1.Cl
InChIInChI=1S/C28H34N2O3.ClH/c1-22-6-4-5-7-28(22)30-16-14-29(15-17-30)13-12-23-8-10-24(11-9-23)21-33-27-19-25(31-2)18-26(20-27)32-3;/h4-11,18-20H,12-17,21H2,1-3H3;1H
InChIKeyLGKXXVZFZVVRIZ-UHFFFAOYSA-N
XLogP5.38
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.05
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride (CID 118720212) is 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride is COc1cc(OC)cc(OCc2ccc(CCN3CCN(c4ccccc4C)CC3)cc2)c1.Cl.
What is the InChIKey of 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride?
The InChIKey is LGKXXVZFZVVRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3.ClH/c1-22-6-4-5-7-28(22)30-16-14-29(15-17-30)13-12-23-8-10-24(11-9-23)21-33-27-19-25(31-2)18-26(20-27)32-3;/h4-11,18-20H,12-17,21H2,1-3H3;1H.
What are the key properties of 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride?
1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride has a molecular weight of 483.05 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methylphenyl)piperazine;hydrochloride is sourced from PubChem (CID 118720212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).