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

C13H24N2O3 — CID 64967932

IUPAC1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCOCC(C)N1CCC(=O)NC(C)(CC)C1=O
InChIInChI=1S/C13H24N2O3/c1-5-13(4)12(17)15(8-7-11(16)14-13)10(3)9-18-6-2/h10H,5-9H2,1-4H3,(H,14,16)
InChIKeyQSPBMTOSOSVBBR-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.93
Rot. Bonds5

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

1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64967932) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64967932
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCOCC(C)N1CCC(=O)NC(C)(CC)C1=O
InChIInChI=1S/C13H24N2O3/c1-5-13(4)12(17)15(8-7-11(16)14-13)10(3)9-18-6-2/h10H,5-9H2,1-4H3,(H,14,16)
InChIKeyQSPBMTOSOSVBBR-UHFFFAOYSA-N
XLogP0.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (CID 64967932) is 1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is CCOCC(C)N1CCC(=O)NC(C)(CC)C1=O.
What is the InChIKey of 1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is QSPBMTOSOSVBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-13(4)12(17)15(8-7-11(16)14-13)10(3)9-18-6-2/h10H,5-9H2,1-4H3,(H,14,16).
What are the key properties of 1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 256.35 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64967932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).