5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one

C31H43N3O4 — CID 70561400

IUPAC5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one
SMILESCCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.CCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C21H27NO.C10H16N2O3/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6-15,17H,5,16H2,1-4H3;6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
InChIKeyAAUFPJIBGYGEQE-UHFFFAOYSA-N
MW521.70 g/mol
LogP5.09
Rot. Bonds10

About 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one

5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one (PubChem CID 70561400) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one.

Molecular Properties

Compound Name5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one
PubChem CID70561400
Molecular FormulaC31H43N3O4
Molecular Weight521.70 g/mol
Exact Mass521.33
IUPAC Name5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one
SMILESCCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.CCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C21H27NO.C10H16N2O3/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6-15,17H,5,16H2,1-4H3;6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
InChIKeyAAUFPJIBGYGEQE-UHFFFAOYSA-N
XLogP5.09
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one?
The IUPAC name of 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one (CID 70561400) is 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one.
What is the SMILES notation for 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one?
The canonical SMILES for 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one is CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.CCC(C)C1(CC)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one?
The InChIKey is AAUFPJIBGYGEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.C10H16N2O3/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6-15,17H,5,16H2,1-4H3;6H,4-5H2,1-3H3,(H2,11,12,13,14,15).
What are the key properties of 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one?
5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one has a molecular weight of 521.70 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione;6-(dimethylamino)-4,4-diphenylheptan-3-one is sourced from PubChem (CID 70561400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).