1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione

C14H24N2O3 — CID 116524898

IUPAC1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(CC2CCC(C)(C)O2)C1=O
InChIInChI=1S/C14H24N2O3/c1-4-11-13(18)16(8-6-12(17)15-11)9-10-5-7-14(2,3)19-10/h10-11H,4-9H2,1-3H3,(H,15,17)
InChIKeyUPHBUNNVPUPBMZ-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.07
Rot. Bonds3

About 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione

1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione (PubChem CID 116524898) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
PubChem CID116524898
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(CC2CCC(C)(C)O2)C1=O
InChIInChI=1S/C14H24N2O3/c1-4-11-13(18)16(8-6-12(17)15-11)9-10-5-7-14(2,3)19-10/h10-11H,4-9H2,1-3H3,(H,15,17)
InChIKeyUPHBUNNVPUPBMZ-UHFFFAOYSA-N
XLogP1.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[(4-ethylcyclohexyl)methyl]-1,4-diazepane-2,5-dione
CID 64968269
3-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 102901716
6-cyclopropyl-1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethylpiperazine-2,5-dione
CID 116524712
3-ethyl-1-[(1-ethylpyrrolidin-3-yl)methyl]-1,4-diazepane-2,5-dione
CID 64963488
3-ethyl-1-(3-ethylsulfonylpropyl)-1,4-diazepane-2,5-dione
CID 65096322
1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64968026
3-ethyl-1-(furan-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64957599
3-ethyl-1-methyl-1,4-diazepane-2,5-dione
CID 64881885
3-ethyl-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1,4-diazepane-2,5-dione
CID 106421910
3-ethyl-1-(2-phenylpropyl)-1,4-diazepane-2,5-dione
CID 104592419
3-(2-methylpropyl)-1-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,4-diazepane-2,5-dione
CID 79361963
3-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepane-2,5-dione
CID 114185250

Frequently Asked Questions

What is the IUPAC name of 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione (CID 116524898) is 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(CC2CCC(C)(C)O2)C1=O.
What is the InChIKey of 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione?
The InChIKey is UPHBUNNVPUPBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-4-11-13(18)16(8-6-12(17)15-11)9-10-5-7-14(2,3)19-10/h10-11H,4-9H2,1-3H3,(H,15,17).
What are the key properties of 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione?
1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione has a molecular weight of 268.36 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,5-dimethyloxolan-2-yl)methyl]-3-ethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 116524898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).