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

C12H22N2O3 — CID 64967930

IUPAC1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCCOCC(C)N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C12H22N2O3/c1-5-17-8-9(2)14-7-6-10(15)13-12(3,4)11(14)16/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyUDAYEOLMLUJDBZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.54
Rot. Bonds4

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

1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 64967930) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID64967930
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCCOCC(C)N1CCC(=O)NC(C)(C)C1=O
InChIInChI=1S/C12H22N2O3/c1-5-17-8-9(2)14-7-6-10(15)13-12(3,4)11(14)16/h9H,5-8H2,1-4H3,(H,13,15)
InChIKeyUDAYEOLMLUJDBZ-UHFFFAOYSA-N
XLogP0.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.54
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)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 64967930) is 1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione is CCOCC(C)N1CCC(=O)NC(C)(C)C1=O.
What is the InChIKey of 1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is UDAYEOLMLUJDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-17-8-9(2)14-7-6-10(15)13-12(3,4)11(14)16/h9H,5-8H2,1-4H3,(H,13,15).
What are the key properties of 1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-(1-ethoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 242.32 g/mol, XLogP of 0.54, 4 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)-3,3-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64967930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).