3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione

C16H28N2O3 — CID 83036095

IUPAC3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(C2CCOC(C)(C)C2)C1=O
InChIInChI=1S/C16H28N2O3/c1-5-11(2)14-15(20)18(8-6-13(19)17-14)12-7-9-21-16(3,4)10-12/h11-12,14H,5-10H2,1-4H3,(H,17,19)
InChIKeyDNHGOKFXXKOAKX-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.71
Rot. Bonds3

About 3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione

3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione (PubChem CID 83036095) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione
PubChem CID83036095
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione
SMILESCCC(C)C1NC(=O)CCN(C2CCOC(C)(C)C2)C1=O
InChIInChI=1S/C16H28N2O3/c1-5-11(2)14-15(20)18(8-6-13(19)17-14)12-7-9-21-16(3,4)10-12/h11-12,14H,5-10H2,1-4H3,(H,17,19)
InChIKeyDNHGOKFXXKOAKX-UHFFFAOYSA-N
XLogP1.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione (CID 83036095) is 3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione is CCC(C)C1NC(=O)CCN(C2CCOC(C)(C)C2)C1=O.
What is the InChIKey of 3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione?
The InChIKey is DNHGOKFXXKOAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-5-11(2)14-15(20)18(8-6-13(19)17-14)12-7-9-21-16(3,4)10-12/h11-12,14H,5-10H2,1-4H3,(H,17,19).
What are the key properties of 3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione?
3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione has a molecular weight of 296.41 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-(2,2-dimethyloxan-4-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 83036095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).