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

C28H35ClN2O4 — CID 118720226

IUPAC1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1cc(OC)cc(OCc2ccc(CCN3CCN(c4cccc(OC)c4)CC3)cc2)c1.Cl
InChIInChI=1S/C28H34N2O4.ClH/c1-31-25-6-4-5-24(17-25)30-15-13-29(14-16-30)12-11-22-7-9-23(10-8-22)21-34-28-19-26(32-2)18-27(20-28)33-3;/h4-10,17-20H,11-16,21H2,1-3H3;1H
InChIKeyJWRMYVHWGVFEEC-UHFFFAOYSA-N
MW499.05 g/mol
LogP5.08
Rot. Bonds10

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

1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride (PubChem CID 118720226) has the molecular formula C28H35ClN2O4 and a molecular weight of 499.05 g/mol. Its IUPAC name is 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride
PubChem CID118720226
Molecular FormulaC28H35ClN2O4
Molecular Weight499.05 g/mol
Exact Mass498.23
IUPAC Name1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1cc(OC)cc(OCc2ccc(CCN3CCN(c4cccc(OC)c4)CC3)cc2)c1.Cl
InChIInChI=1S/C28H34N2O4.ClH/c1-31-25-6-4-5-24(17-25)30-15-13-29(14-16-30)12-11-22-7-9-23(10-8-22)21-34-28-19-26(32-2)18-27(20-28)33-3;/h4-10,17-20H,11-16,21H2,1-3H3;1H
InChIKeyJWRMYVHWGVFEEC-UHFFFAOYSA-N
XLogP5.08
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.05
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(2-methoxyphenyl)piperazine
CID 118720221
1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride
CID 11427409
1-(6-chlorohexyl)-4-(3-methoxyphenyl)piperazine
CID 62229677
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-amine
CID 28599641
2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethoxy]ethanamine
CID 79479255
N-[2-[4-(3-methoxyphenyl)piperazin-1-yl]ethyl]propan-2-amine
CID 60841668
1-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]piperazine
CID 15527072
[4-(3-methoxyphenyl)piperazin-1-yl]methanesulfinate
CID 174627257
4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]aniline
CID 22751185
1-(3-methoxyphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine
CID 171069764

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride (CID 118720226) is 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride is COc1cc(OC)cc(OCc2ccc(CCN3CCN(c4cccc(OC)c4)CC3)cc2)c1.Cl.
What is the InChIKey of 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is JWRMYVHWGVFEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4.ClH/c1-31-25-6-4-5-24(17-25)30-15-13-29(14-16-30)12-11-22-7-9-23(10-8-22)21-34-28-19-26(32-2)18-27(20-28)33-3;/h4-10,17-20H,11-16,21H2,1-3H3;1H.
What are the key properties of 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride?
1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 499.05 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(3-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 118720226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).