N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide

C13H21N3O4 — CID 115947616

IUPACN-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide
SMILESCCC(C)NC(=O)CCN1C(=O)NC(=O)C(C)(C)C1=O
InChIInChI=1S/C13H21N3O4/c1-5-8(2)14-9(17)6-7-16-11(19)13(3,4)10(18)15-12(16)20/h8H,5-7H2,1-4H3,(H,14,17)(H,15,18,20)
InChIKeyHYKAYAQLMLLYCP-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.40
Rot. Bonds5

About N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide

N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide (PubChem CID 115947616) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide
PubChem CID115947616
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC NameN-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide
SMILESCCC(C)NC(=O)CCN1C(=O)NC(=O)C(C)(C)C1=O
InChIInChI=1S/C13H21N3O4/c1-5-8(2)14-9(17)6-7-16-11(19)13(3,4)10(18)15-12(16)20/h8H,5-7H2,1-4H3,(H,14,17)(H,15,18,20)
InChIKeyHYKAYAQLMLLYCP-UHFFFAOYSA-N
XLogP0.40
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide?
The IUPAC name of N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide (CID 115947616) is N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide?
The canonical SMILES for N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide is CCC(C)NC(=O)CCN1C(=O)NC(=O)C(C)(C)C1=O.
What is the InChIKey of N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide?
The InChIKey is HYKAYAQLMLLYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-5-8(2)14-9(17)6-7-16-11(19)13(3,4)10(18)15-12(16)20/h8H,5-7H2,1-4H3,(H,14,17)(H,15,18,20).
What are the key properties of N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide?
N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide has a molecular weight of 283.33 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(5,5-dimethyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanamide is sourced from PubChem (CID 115947616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).