2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile

C24H25N3O2 — CID 68791044

IUPAC2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile
SMILESC=Cc1cccc(C#N)c1C(C)C1NC(=O)C(CC)(Cc2ccccc2)NC1=O
InChIInChI=1S/C24H25N3O2/c1-4-18-12-9-13-19(15-25)20(18)16(3)21-22(28)27-24(5-2,23(29)26-21)14-17-10-7-6-8-11-17/h4,6-13,16,21H,1,5,14H2,2-3H3,(H,26,29)(H,27,28)
InChIKeyLIHMLTFCOKRJMS-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.31
Rot. Bonds6

About 2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile

2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile (PubChem CID 68791044) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile.

Molecular Properties

Compound Name2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile
PubChem CID68791044
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile
SMILESC=Cc1cccc(C#N)c1C(C)C1NC(=O)C(CC)(Cc2ccccc2)NC1=O
InChIInChI=1S/C24H25N3O2/c1-4-18-12-9-13-19(15-25)20(18)16(3)21-22(28)27-24(5-2,23(29)26-21)14-17-10-7-6-8-11-17/h4,6-13,16,21H,1,5,14H2,2-3H3,(H,26,29)(H,27,28)
InChIKeyLIHMLTFCOKRJMS-UHFFFAOYSA-N
XLogP3.31
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile?
The IUPAC name of 2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile (CID 68791044) is 2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile.
What is the SMILES notation for 2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile?
The canonical SMILES for 2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile is C=Cc1cccc(C#N)c1C(C)C1NC(=O)C(CC)(Cc2ccccc2)NC1=O.
What is the InChIKey of 2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile?
The InChIKey is LIHMLTFCOKRJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-4-18-12-9-13-19(15-25)20(18)16(3)21-22(28)27-24(5-2,23(29)26-21)14-17-10-7-6-8-11-17/h4,6-13,16,21H,1,5,14H2,2-3H3,(H,26,29)(H,27,28).
What are the key properties of 2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile?
2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile has a molecular weight of 387.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-benzyl-5-ethyl-3,6-dioxopiperazin-2-yl)ethyl]-3-ethenylbenzonitrile is sourced from PubChem (CID 68791044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).