2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol

C29H32N2O3 — CID 10456773

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol
SMILESCOc1ccccc1N1CCN(CC(O)c2oc3ccccc3c2CCc2ccccc2)CC1
InChIInChI=1S/C29H32N2O3/c1-33-28-14-8-6-12-25(28)31-19-17-30(18-20-31)21-26(32)29-24(16-15-22-9-3-2-4-10-22)23-11-5-7-13-27(23)34-29/h2-14,26,32H,15-21H2,1H3
InChIKeyHJWAAFLBIVYLHY-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.08
Rot. Bonds8

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol

2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol (PubChem CID 10456773) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol
PubChem CID10456773
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol
SMILESCOc1ccccc1N1CCN(CC(O)c2oc3ccccc3c2CCc2ccccc2)CC1
InChIInChI=1S/C29H32N2O3/c1-33-28-14-8-6-12-25(28)31-19-17-30(18-20-31)21-26(32)29-24(16-15-22-9-3-2-4-10-22)23-11-5-7-13-27(23)34-29/h2-14,26,32H,15-21H2,1H3
InChIKeyHJWAAFLBIVYLHY-UHFFFAOYSA-N
XLogP5.08
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol (CID 10456773) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol is COc1ccccc1N1CCN(CC(O)c2oc3ccccc3c2CCc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol?
The InChIKey is HJWAAFLBIVYLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-33-28-14-8-6-12-25(28)31-19-17-30(18-20-31)21-26(32)29-24(16-15-22-9-3-2-4-10-22)23-11-5-7-13-27(23)34-29/h2-14,26,32H,15-21H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol?
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol has a molecular weight of 456.59 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[3-(2-phenylethyl)-1-benzofuran-2-yl]ethanol is sourced from PubChem (CID 10456773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).