3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one

C25H26N2O4 — CID 162645879

IUPAC3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N2O4/c1-19-25(22(28)12-17-30-19)31-18-23(29)26-13-15-27(16-14-26)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-12,17,24H,13-16,18H2,1H3
InChIKeyKKACQVPFJCEQQB-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.26
Rot. Bonds6

About 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one

3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one (PubChem CID 162645879) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one
PubChem CID162645879
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one
SMILESCc1occc(=O)c1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H26N2O4/c1-19-25(22(28)12-17-30-19)31-18-23(29)26-13-15-27(16-14-26)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-12,17,24H,13-16,18H2,1H3
InChIKeyKKACQVPFJCEQQB-UHFFFAOYSA-N
XLogP3.26
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one?
The IUPAC name of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one (CID 162645879) is 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one.
What is the SMILES notation for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one?
The canonical SMILES for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one is Cc1occc(=O)c1OCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one?
The InChIKey is KKACQVPFJCEQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-19-25(22(28)12-17-30-19)31-18-23(29)26-13-15-27(16-14-26)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-12,17,24H,13-16,18H2,1H3.
What are the key properties of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one?
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one has a molecular weight of 418.49 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]-2-methylpyran-4-one is sourced from PubChem (CID 162645879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).