2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride

C27H35ClN2O3 — CID 90668375

IUPAC2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride
SMILESCOc1cccc(CN2CCN(C(c3ccccc3C)C(O)c3ccccc3)CC2)c1.Cl.O
InChIInChI=1S/C27H32N2O2.ClH.H2O/c1-21-9-6-7-14-25(21)26(27(30)23-11-4-3-5-12-23)29-17-15-28(16-18-29)20-22-10-8-13-24(19-22)31-2;;/h3-14,19,26-27,30H,15-18,20H2,1-2H3;1H;1H2
InChIKeyUQKKQIDZQLDPIV-UHFFFAOYSA-N
MW471.04 g/mol
LogP4.19
Rot. Bonds7

About 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride

2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride (PubChem CID 90668375) has the molecular formula C27H35ClN2O3 and a molecular weight of 471.04 g/mol. Its IUPAC name is 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride
PubChem CID90668375
Molecular FormulaC27H35ClN2O3
Molecular Weight471.04 g/mol
Exact Mass470.23
IUPAC Name2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride
SMILESCOc1cccc(CN2CCN(C(c3ccccc3C)C(O)c3ccccc3)CC2)c1.Cl.O
InChIInChI=1S/C27H32N2O2.ClH.H2O/c1-21-9-6-7-14-25(21)26(27(30)23-11-4-3-5-12-23)29-17-15-28(16-18-29)20-22-10-8-13-24(19-22)31-2;;/h3-14,19,26-27,30H,15-18,20H2,1-2H3;1H;1H2
InChIKeyUQKKQIDZQLDPIV-UHFFFAOYSA-N
XLogP4.19
TPSA67.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride?
The IUPAC name of 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride (CID 90668375) is 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride.
What is the SMILES notation for 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride?
The canonical SMILES for 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride is COc1cccc(CN2CCN(C(c3ccccc3C)C(O)c3ccccc3)CC2)c1.Cl.O.
What is the InChIKey of 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride?
The InChIKey is UQKKQIDZQLDPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2.ClH.H2O/c1-21-9-6-7-14-25(21)26(27(30)23-11-4-3-5-12-23)29-17-15-28(16-18-29)20-22-10-8-13-24(19-22)31-2;;/h3-14,19,26-27,30H,15-18,20H2,1-2H3;1H;1H2.
What are the key properties of 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride?
2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride has a molecular weight of 471.04 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)-1-phenylethanol;hydrate;hydrochloride is sourced from PubChem (CID 90668375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).