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

C28H35ClN2O4 — CID 118720224

IUPAC1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccc(N2CCN(CCc3ccc(COc4cc(OC)cc(OC)c4)cc3)CC2)cc1.Cl
InChIInChI=1S/C28H34N2O4.ClH/c1-31-25-10-8-24(9-11-25)30-16-14-29(15-17-30)13-12-22-4-6-23(7-5-22)21-34-28-19-26(32-2)18-27(20-28)33-3;/h4-11,18-20H,12-17,21H2,1-3H3;1H
InChIKeyXDMDWWDNUKQAGG-UHFFFAOYSA-N
MW499.05 g/mol
LogP5.08
Rot. Bonds10

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

1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride (PubChem CID 118720224) 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-(4-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
PubChem CID118720224
Molecular FormulaC28H35ClN2O4
Molecular Weight499.05 g/mol
Exact Mass498.23
IUPAC Name1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
SMILESCOc1ccc(N2CCN(CCc3ccc(COc4cc(OC)cc(OC)c4)cc3)CC2)cc1.Cl
InChIInChI=1S/C28H34N2O4.ClH/c1-31-25-10-8-24(9-11-25)30-16-14-29(15-17-30)13-12-22-4-6-23(7-5-22)21-34-28-19-26(32-2)18-27(20-28)33-3;/h4-11,18-20H,12-17,21H2,1-3H3;1H
InChIKeyXDMDWWDNUKQAGG-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride (CID 118720224) is 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride is COc1ccc(N2CCN(CCc3ccc(COc4cc(OC)cc(OC)c4)cc3)CC2)cc1.Cl.
What is the InChIKey of 1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is XDMDWWDNUKQAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4.ClH/c1-31-25-10-8-24(9-11-25)30-16-14-29(15-17-30)13-12-22-4-6-23(7-5-22)21-34-28-19-26(32-2)18-27(20-28)33-3;/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-(4-methoxyphenyl)piperazine;hydrochloride?
1-[2-[4-[(3,5-dimethoxyphenoxy)methyl]phenyl]ethyl]-4-(4-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-(4-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 118720224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).