2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide

C12H20N4O4 — CID 77111976

IUPAC2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
SMILESCCC1C(=O)NC(=O)CN1C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C12H20N4O4/c1-4-7-11(18)14-8(17)5-16(7)12(19)9(6(2)3)10(13)15-20/h6-7,9,20H,4-5H2,1-3H3,(H2,13,15)(H,14,17,18)
InChIKeyXDBVWPDYGNKFHT-UHFFFAOYSA-N
MW284.32 g/mol
LogP-0.73
Rot. Bonds4

About 2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide

2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide (PubChem CID 77111976) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide.

Molecular Properties

Compound Name2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
PubChem CID77111976
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
SMILESCCC1C(=O)NC(=O)CN1C(=O)C(C(N)=NO)C(C)C
InChIInChI=1S/C12H20N4O4/c1-4-7-11(18)14-8(17)5-16(7)12(19)9(6(2)3)10(13)15-20/h6-7,9,20H,4-5H2,1-3H3,(H2,13,15)(H,14,17,18)
InChIKeyXDBVWPDYGNKFHT-UHFFFAOYSA-N
XLogP-0.73
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-amino-3-methylbutanoyl]-3-ethylpiperazine-2,6-dione
CID 79026797
4-(2,3-dimethylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66069304
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-ethylpiperazine-2,6-dione
CID 66069151
4-[(2R)-2-amino-4-methylpentanoyl]-3-ethylpiperazine-2,6-dione
CID 104903657
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile
CID 66067037
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
4-(2-amino-2-phenylacetyl)-3-ethylpiperazine-2,6-dione
CID 66069529
4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66068962
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66069349
4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
CID 106591584
4-[(2R)-2-amino-3-phenylpropanoyl]-3-ethylpiperazine-2,6-dione
CID 79026795
4-(2-chloroacetyl)-3-ethylpiperazine-2,6-dione
CID 66068113

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
The IUPAC name of 2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide (CID 77111976) is 2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide.
What is the SMILES notation for 2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
The canonical SMILES for 2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide is CCC1C(=O)NC(=O)CN1C(=O)C(C(N)=NO)C(C)C.
What is the InChIKey of 2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
The InChIKey is XDBVWPDYGNKFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-4-7-11(18)14-8(17)5-16(7)12(19)9(6(2)3)10(13)15-20/h6-7,9,20H,4-5H2,1-3H3,(H2,13,15)(H,14,17,18).
What are the key properties of 2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide has a molecular weight of 284.32 g/mol, XLogP of -0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide is sourced from PubChem (CID 77111976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).