N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide

C11H16N4O3 — CID 66069237

IUPACN-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide
SMILESCC1(C)NCC(=O)N(CC(=O)NCCC#N)C1=O
InChIInChI=1S/C11H16N4O3/c1-11(2)10(18)15(9(17)6-14-11)7-8(16)13-5-3-4-12/h14H,3,5-7H2,1-2H3,(H,13,16)
InChIKeyQSXGWNVQQHCOEB-UHFFFAOYSA-N
MW252.27 g/mol
LogP-1.25
Rot. Bonds4

About N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide

N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide (PubChem CID 66069237) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide
PubChem CID66069237
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC NameN-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide
SMILESCC1(C)NCC(=O)N(CC(=O)NCCC#N)C1=O
InChIInChI=1S/C11H16N4O3/c1-11(2)10(18)15(9(17)6-14-11)7-8(16)13-5-3-4-12/h14H,3,5-7H2,1-2H3,(H,13,16)
InChIKeyQSXGWNVQQHCOEB-UHFFFAOYSA-N
XLogP-1.25
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-1.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide (CID 66069237) is N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide is CC1(C)NCC(=O)N(CC(=O)NCCC#N)C1=O.
What is the InChIKey of N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide?
The InChIKey is QSXGWNVQQHCOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-11(2)10(18)15(9(17)6-14-11)7-8(16)13-5-3-4-12/h14H,3,5-7H2,1-2H3,(H,13,16).
What are the key properties of N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide?
N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide has a molecular weight of 252.27 g/mol, XLogP of -1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3,3-dimethyl-2,6-dioxopiperazin-1-yl)acetamide is sourced from PubChem (CID 66069237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).