1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride

C23H29ClN2O3 — CID 3075643

IUPAC1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride
SMILESCCc1c(C(O)CN2CCN(c3cccc(OC)c3)CC2)oc2ccccc12.Cl
InChIInChI=1S/C23H28N2O3.ClH/c1-3-19-20-9-4-5-10-22(20)28-23(19)21(26)16-24-11-13-25(14-12-24)17-7-6-8-18(15-17)27-2;/h4-10,15,21,26H,3,11-14,16H2,1-2H3;1H
InChIKeyOFFFKQVXLHVYIQ-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.28
Rot. Bonds6

About 1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride

1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride (PubChem CID 3075643) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride
PubChem CID3075643
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride
SMILESCCc1c(C(O)CN2CCN(c3cccc(OC)c3)CC2)oc2ccccc12.Cl
InChIInChI=1S/C23H28N2O3.ClH/c1-3-19-20-9-4-5-10-22(20)28-23(19)21(26)16-24-11-13-25(14-12-24)17-7-6-8-18(15-17)27-2;/h4-10,15,21,26H,3,11-14,16H2,1-2H3;1H
InChIKeyOFFFKQVXLHVYIQ-UHFFFAOYSA-N
XLogP4.28
TPSA49.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride?
The IUPAC name of 1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride (CID 3075643) is 1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride?
The canonical SMILES for 1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride is CCc1c(C(O)CN2CCN(c3cccc(OC)c3)CC2)oc2ccccc12.Cl.
What is the InChIKey of 1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride?
The InChIKey is OFFFKQVXLHVYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3.ClH/c1-3-19-20-9-4-5-10-22(20)28-23(19)21(26)16-24-11-13-25(14-12-24)17-7-6-8-18(15-17)27-2;/h4-10,15,21,26H,3,11-14,16H2,1-2H3;1H.
What are the key properties of 1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride?
1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-benzofuran-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 3075643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).