3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one

C26H27N3O2 — CID 3021701

IUPAC3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccccc2CCN2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H27N3O2/c30-26-23-12-6-5-11-22(23)25(31-26)27-24-13-7-4-8-20(24)14-15-28-16-18-29(19-17-28)21-9-2-1-3-10-21/h1-13,25,27H,14-19H2
InChIKeyWNKNIXLLQAOGBI-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.33
Rot. Bonds6

About 3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one

3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one (PubChem CID 3021701) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one
PubChem CID3021701
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one
SMILESO=C1OC(Nc2ccccc2CCN2CCN(c3ccccc3)CC2)c2ccccc21
InChIInChI=1S/C26H27N3O2/c30-26-23-12-6-5-11-22(23)25(31-26)27-24-13-7-4-8-20(24)14-15-28-16-18-29(19-17-28)21-9-2-1-3-10-21/h1-13,25,27H,14-19H2
InChIKeyWNKNIXLLQAOGBI-UHFFFAOYSA-N
XLogP4.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one (CID 3021701) is 3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one is O=C1OC(Nc2ccccc2CCN2CCN(c3ccccc3)CC2)c2ccccc21.
What is the InChIKey of 3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one?
The InChIKey is WNKNIXLLQAOGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c30-26-23-12-6-5-11-22(23)25(31-26)27-24-13-7-4-8-20(24)14-15-28-16-18-29(19-17-28)21-9-2-1-3-10-21/h1-13,25,27H,14-19H2.
What are the key properties of 3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one?
3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one has a molecular weight of 413.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-phenylpiperazin-1-yl)ethyl]anilino]-3H-2-benzofuran-1-one is sourced from PubChem (CID 3021701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).