3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

C16H20N2O3 — CID 79910648

IUPAC3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCC1NC(=O)c2ccccc2N(CC2CCOC2)C1=O
InChIInChI=1S/C16H20N2O3/c1-2-13-16(20)18(9-11-7-8-21-10-11)14-6-4-3-5-12(14)15(19)17-13/h3-6,11,13H,2,7-10H2,1H3,(H,17,19)
InChIKeyCDHNDAUMLYBCLL-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.58
Rot. Bonds3

About 3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione

3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 79910648) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID79910648
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCC1NC(=O)c2ccccc2N(CC2CCOC2)C1=O
InChIInChI=1S/C16H20N2O3/c1-2-13-16(20)18(9-11-7-8-21-10-11)14-6-4-3-5-12(14)15(19)17-13/h3-6,11,13H,2,7-10H2,1H3,(H,17,19)
InChIKeyCDHNDAUMLYBCLL-UHFFFAOYSA-N
XLogP1.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 79910648) is 3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CCC1NC(=O)c2ccccc2N(CC2CCOC2)C1=O.
What is the InChIKey of 3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is CDHNDAUMLYBCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-13-16(20)18(9-11-7-8-21-10-11)14-6-4-3-5-12(14)15(19)17-13/h3-6,11,13H,2,7-10H2,1H3,(H,17,19).
What are the key properties of 3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 288.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(oxolan-3-ylmethyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 79910648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).