3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione

C16H20N2O3 — CID 79909610

IUPAC3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione
SMILESCCC1(C)NC(=O)c2ccccc2N(C2CCOC2)C1=O
InChIInChI=1S/C16H20N2O3/c1-3-16(2)15(20)18(11-8-9-21-10-11)13-7-5-4-6-12(13)14(19)17-16/h4-7,11H,3,8-10H2,1-2H3,(H,17,19)
InChIKeyCXAXLPWZXCTKTB-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.72
Rot. Bonds2

About 3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione

3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione (PubChem CID 79909610) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione
PubChem CID79909610
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione
SMILESCCC1(C)NC(=O)c2ccccc2N(C2CCOC2)C1=O
InChIInChI=1S/C16H20N2O3/c1-3-16(2)15(20)18(11-8-9-21-10-11)13-7-5-4-6-12(13)14(19)17-16/h4-7,11H,3,8-10H2,1-2H3,(H,17,19)
InChIKeyCXAXLPWZXCTKTB-UHFFFAOYSA-N
XLogP1.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione (CID 79909610) is 3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione is CCC1(C)NC(=O)c2ccccc2N(C2CCOC2)C1=O.
What is the InChIKey of 3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione?
The InChIKey is CXAXLPWZXCTKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-16(2)15(20)18(11-8-9-21-10-11)13-7-5-4-6-12(13)14(19)17-16/h4-7,11H,3,8-10H2,1-2H3,(H,17,19).
What are the key properties of 3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione?
3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione has a molecular weight of 288.35 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-(oxolan-3-yl)-4H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 79909610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).