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

C10H18N2O3 — CID 64967428

IUPAC1-(4-methoxybutyl)-1,4-diazepane-2,5-dione
SMILESCOCCCCN1CCC(=O)NCC1=O
InChIInChI=1S/C10H18N2O3/c1-15-7-3-2-5-12-6-4-9(13)11-8-10(12)14/h2-8H2,1H3,(H,11,13)
InChIKeyWXVVNSNSLVJWOD-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.24
Rot. Bonds5

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

1-(4-methoxybutyl)-1,4-diazepane-2,5-dione (PubChem CID 64967428) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxybutyl)-1,4-diazepane-2,5-dione
PubChem CID64967428
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name1-(4-methoxybutyl)-1,4-diazepane-2,5-dione
SMILESCOCCCCN1CCC(=O)NCC1=O
InChIInChI=1S/C10H18N2O3/c1-15-7-3-2-5-12-6-4-9(13)11-8-10(12)14/h2-8H2,1H3,(H,11,13)
InChIKeyWXVVNSNSLVJWOD-UHFFFAOYSA-N
XLogP-0.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-0.24
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-(4-methoxybutyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(4-methoxybutyl)-1,4-diazepane-2,5-dione (CID 64967428) is 1-(4-methoxybutyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(4-methoxybutyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(4-methoxybutyl)-1,4-diazepane-2,5-dione is COCCCCN1CCC(=O)NCC1=O.
What is the InChIKey of 1-(4-methoxybutyl)-1,4-diazepane-2,5-dione?
The InChIKey is WXVVNSNSLVJWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-15-7-3-2-5-12-6-4-9(13)11-8-10(12)14/h2-8H2,1H3,(H,11,13).
What are the key properties of 1-(4-methoxybutyl)-1,4-diazepane-2,5-dione?
1-(4-methoxybutyl)-1,4-diazepane-2,5-dione has a molecular weight of 214.26 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64967428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).