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

C12H22N2O3 — CID 64972967

IUPAC3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(C(C)CCOC)C1=O
InChIInChI=1S/C12H22N2O3/c1-4-10-12(16)14(7-5-11(15)13-10)9(2)6-8-17-3/h9-10H,4-8H2,1-3H3,(H,13,15)
InChIKeyFNLYRBLSGAYWCC-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.54
Rot. Bonds5

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

3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione (PubChem CID 64972967) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione
PubChem CID64972967
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(C(C)CCOC)C1=O
InChIInChI=1S/C12H22N2O3/c1-4-10-12(16)14(7-5-11(15)13-10)9(2)6-8-17-3/h9-10H,4-8H2,1-3H3,(H,13,15)
InChIKeyFNLYRBLSGAYWCC-UHFFFAOYSA-N
XLogP0.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

3-ethyl-1-(1-methoxypropan-2-yl)-1,4-diazepane-2,5-dione
CID 64956728
1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 64956632
1-(4-methoxybutan-2-yl)-3-phenyl-1,4-diazepane-2,5-dione
CID 64973109
3-ethyl-1-(4-methoxybutan-2-yl)-6-propan-2-ylpiperazine-2,5-dione
CID 64973083
3-ethyl-1-methyl-1,4-diazepane-2,5-dione
CID 64881885
3-cyclopropyl-1-(4-methoxybutan-2-yl)piperazine-2,5-dione
CID 64972991
3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione
CID 113473111
3-ethyl-1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1,4-diazepane-2,5-dione
CID 64973273
3-ethyl-2-(4-methoxybutan-2-yl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932486
1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 116500153
1-(4-methoxybutan-2-yl)imidazolidine-2,4-dione
CID 79777028
3-cyclohexyl-1-pentan-2-yl-1,4-diazepane-2,5-dione
CID 64957202

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione (CID 64972967) is 3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(C(C)CCOC)C1=O.
What is the InChIKey of 3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione?
The InChIKey is FNLYRBLSGAYWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-10-12(16)14(7-5-11(15)13-10)9(2)6-8-17-3/h9-10H,4-8H2,1-3H3,(H,13,15).
What are the key properties of 3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione?
3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione has a molecular weight of 242.32 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64972967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).