1-(2-butoxyethyl)-1,4-diazepane-2,5-dione

C11H20N2O3 — CID 64882011

IUPAC1-(2-butoxyethyl)-1,4-diazepane-2,5-dione
SMILESCCCCOCCN1CCC(=O)NCC1=O
InChIInChI=1S/C11H20N2O3/c1-2-3-7-16-8-6-13-5-4-10(14)12-9-11(13)15/h2-9H2,1H3,(H,12,14)
InChIKeyCNZOQFJIWWYMGP-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.15
Rot. Bonds6

About 1-(2-butoxyethyl)-1,4-diazepane-2,5-dione

1-(2-butoxyethyl)-1,4-diazepane-2,5-dione (PubChem CID 64882011) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-butoxyethyl)-1,4-diazepane-2,5-dione
PubChem CID64882011
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name1-(2-butoxyethyl)-1,4-diazepane-2,5-dione
SMILESCCCCOCCN1CCC(=O)NCC1=O
InChIInChI=1S/C11H20N2O3/c1-2-3-7-16-8-6-13-5-4-10(14)12-9-11(13)15/h2-9H2,1H3,(H,12,14)
InChIKeyCNZOQFJIWWYMGP-UHFFFAOYSA-N
XLogP0.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-butoxyethyl)-1,4-diazepane-2,5-dione (CID 64882011) is 1-(2-butoxyethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-butoxyethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-butoxyethyl)-1,4-diazepane-2,5-dione is CCCCOCCN1CCC(=O)NCC1=O.
What is the InChIKey of 1-(2-butoxyethyl)-1,4-diazepane-2,5-dione?
The InChIKey is CNZOQFJIWWYMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-2-3-7-16-8-6-13-5-4-10(14)12-9-11(13)15/h2-9H2,1H3,(H,12,14).
What are the key properties of 1-(2-butoxyethyl)-1,4-diazepane-2,5-dione?
1-(2-butoxyethyl)-1,4-diazepane-2,5-dione has a molecular weight of 228.29 g/mol, XLogP of 0.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64882011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).