3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione

C11H20N2O2 — CID 64959675

IUPAC3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(C(C)C(C)C)C1=O
InChIInChI=1S/C11H20N2O2/c1-7(2)9(4)13-6-5-10(14)12-8(3)11(13)15/h7-9H,5-6H2,1-4H3,(H,12,14)
InChIKeyOXJBHQGTXPYLGP-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.77
Rot. Bonds2

About 3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione

3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione (PubChem CID 64959675) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione
PubChem CID64959675
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(C(C)C(C)C)C1=O
InChIInChI=1S/C11H20N2O2/c1-7(2)9(4)13-6-5-10(14)12-8(3)11(13)15/h7-9H,5-6H2,1-4H3,(H,12,14)
InChIKeyOXJBHQGTXPYLGP-UHFFFAOYSA-N
XLogP0.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione (CID 64959675) is 3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(C(C)C(C)C)C1=O.
What is the InChIKey of 3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione?
The InChIKey is OXJBHQGTXPYLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-7(2)9(4)13-6-5-10(14)12-8(3)11(13)15/h7-9H,5-6H2,1-4H3,(H,12,14).
What are the key properties of 3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione?
3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione has a molecular weight of 212.29 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylbutan-2-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64959675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).