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

C15H22N2O3 — CID 64965581

IUPAC3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(C(C)c2ccc(C)o2)C1=O
InChIInChI=1S/C15H22N2O3/c1-5-15(4)14(19)17(9-8-13(18)16-15)11(3)12-7-6-10(2)20-12/h6-7,11H,5,8-9H2,1-4H3,(H,16,18)
InChIKeyVDTVTFXWTUMIPA-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.17
Rot. Bonds3

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

3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione (PubChem CID 64965581) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione
PubChem CID64965581
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(C(C)c2ccc(C)o2)C1=O
InChIInChI=1S/C15H22N2O3/c1-5-15(4)14(19)17(9-8-13(18)16-15)11(3)12-7-6-10(2)20-12/h6-7,11H,5,8-9H2,1-4H3,(H,16,18)
InChIKeyVDTVTFXWTUMIPA-UHFFFAOYSA-N
XLogP2.17
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-methylfuran-2-yl)ethyl]-1,3-diazinane-2,4-dione
CID 79778117
3-ethyl-3-methyl-1-pentan-3-yl-1,4-diazepane-2,5-dione
CID 64958170
3-ethyl-1-(3-ethylpentan-2-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 64971625
3-ethyl-3-methyl-1-(5-methylhexan-2-yl)-1,4-diazepane-2,5-dione
CID 64971507
1-(1-ethoxypropan-2-yl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64967932
1-[1-(5-methylfuran-2-yl)ethyl]imidazolidine-2,4-dione
CID 79776757
3-ethyl-3-methyl-1-[1-(4-methylphenyl)ethyl]piperazine-2,5-dione
CID 64966760
3-ethyl-3-methyl-1-[1-(1,3-thiazol-2-yl)propyl]-1,4-diazepane-2,5-dione
CID 64973207
1-[1-(5-methylfuran-2-yl)ethyl]-3-propylpiperazine-2,5-dione
CID 64965650
1-(4-bromophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64962399
3-ethyl-1-(2-iodophenyl)-3-methyl-1,4-diazepane-2,5-dione
CID 64963296
1-(3-bromo-4-methylphenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64970822

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione (CID 64965581) is 3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CCN(C(C)c2ccc(C)o2)C1=O.
What is the InChIKey of 3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione?
The InChIKey is VDTVTFXWTUMIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-15(4)14(19)17(9-8-13(18)16-15)11(3)12-7-6-10(2)20-12/h6-7,11H,5,8-9H2,1-4H3,(H,16,18).
What are the key properties of 3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione?
3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione has a molecular weight of 278.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-[1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64965581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).