1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride

C27H35ClN2O4 — CID 90668381

IUPAC1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride
SMILESCOc1ccc(CN2CCN(C(c3ccccc3)C(O)c3ccc(OC)cc3)CC2)cc1.Cl.O
InChIInChI=1S/C27H32N2O3.ClH.H2O/c1-31-24-12-8-21(9-13-24)20-28-16-18-29(19-17-28)26(22-6-4-3-5-7-22)27(30)23-10-14-25(32-2)15-11-23;;/h3-15,26-27,30H,16-20H2,1-2H3;1H;1H2
InChIKeyQLSCRYIMVAERIH-UHFFFAOYSA-N
MW487.04 g/mol
LogP3.89
Rot. Bonds8

About 1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride

1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride (PubChem CID 90668381) has the molecular formula C27H35ClN2O4 and a molecular weight of 487.04 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride
PubChem CID90668381
Molecular FormulaC27H35ClN2O4
Molecular Weight487.04 g/mol
Exact Mass486.23
IUPAC Name1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride
SMILESCOc1ccc(CN2CCN(C(c3ccccc3)C(O)c3ccc(OC)cc3)CC2)cc1.Cl.O
InChIInChI=1S/C27H32N2O3.ClH.H2O/c1-31-24-12-8-21(9-13-24)20-28-16-18-29(19-17-28)26(22-6-4-3-5-7-22)27(30)23-10-14-25(32-2)15-11-23;;/h3-15,26-27,30H,16-20H2,1-2H3;1H;1H2
InChIKeyQLSCRYIMVAERIH-UHFFFAOYSA-N
XLogP3.89
TPSA76.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.04
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride?
The IUPAC name of 1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride (CID 90668381) is 1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride is COc1ccc(CN2CCN(C(c3ccccc3)C(O)c3ccc(OC)cc3)CC2)cc1.Cl.O.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride?
The InChIKey is QLSCRYIMVAERIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3.ClH.H2O/c1-31-24-12-8-21(9-13-24)20-28-16-18-29(19-17-28)26(22-6-4-3-5-7-22)27(30)23-10-14-25(32-2)15-11-23;;/h3-15,26-27,30H,16-20H2,1-2H3;1H;1H2.
What are the key properties of 1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride?
1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride has a molecular weight of 487.04 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylethanol;hydrate;hydrochloride is sourced from PubChem (CID 90668381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).