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

C16H22N2O2 — CID 79910662

IUPAC3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCC(C)CN1C(=O)C(CC)NC(=O)c2ccccc21
InChIInChI=1S/C16H22N2O2/c1-4-11(3)10-18-14-9-7-6-8-12(14)15(19)17-13(5-2)16(18)20/h6-9,11,13H,4-5,10H2,1-3H3,(H,17,19)
InChIKeySBYOQIKHKAEZKU-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.59
Rot. Bonds4

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

3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 79910662) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID79910662
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCCC(C)CN1C(=O)C(CC)NC(=O)c2ccccc21
InChIInChI=1S/C16H22N2O2/c1-4-11(3)10-18-14-9-7-6-8-12(14)15(19)17-13(5-2)16(18)20/h6-9,11,13H,4-5,10H2,1-3H3,(H,17,19)
InChIKeySBYOQIKHKAEZKU-UHFFFAOYSA-N
XLogP2.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione (CID 79910662) is 3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is CCC(C)CN1C(=O)C(CC)NC(=O)c2ccccc21.
What is the InChIKey of 3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is SBYOQIKHKAEZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-11(3)10-18-14-9-7-6-8-12(14)15(19)17-13(5-2)16(18)20/h6-9,11,13H,4-5,10H2,1-3H3,(H,17,19).
What are the key properties of 3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione?
3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 274.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(2-methylbutyl)-3,4-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 79910662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).