1-(4-methoxybutanoyl)-1,4-diazepan-5-one

C10H18N2O3 — CID 78980136

IUPAC1-(4-methoxybutanoyl)-1,4-diazepan-5-one
SMILESCOCCCC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C10H18N2O3/c1-15-8-2-3-10(14)12-6-4-9(13)11-5-7-12/h2-8H2,1H3,(H,11,13)
InChIKeyYFJUAGGZIROMRE-UHFFFAOYSA-N
MW214.26 g/mol
LogP-0.24
Rot. Bonds4

About 1-(4-methoxybutanoyl)-1,4-diazepan-5-one

1-(4-methoxybutanoyl)-1,4-diazepan-5-one (PubChem CID 78980136) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 1-(4-methoxybutanoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-methoxybutanoyl)-1,4-diazepan-5-one
PubChem CID78980136
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name1-(4-methoxybutanoyl)-1,4-diazepan-5-one
SMILESCOCCCC(=O)N1CCNC(=O)CC1
InChIInChI=1S/C10H18N2O3/c1-15-8-2-3-10(14)12-6-4-9(13)11-5-7-12/h2-8H2,1H3,(H,11,13)
InChIKeyYFJUAGGZIROMRE-UHFFFAOYSA-N
XLogP-0.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-methoxybutanoyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-methoxybutanoyl)-1,4-diazepan-5-one (CID 78980136) is 1-(4-methoxybutanoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-methoxybutanoyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-methoxybutanoyl)-1,4-diazepan-5-one is COCCCC(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(4-methoxybutanoyl)-1,4-diazepan-5-one?
The InChIKey is YFJUAGGZIROMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-15-8-2-3-10(14)12-6-4-9(13)11-5-7-12/h2-8H2,1H3,(H,11,13).
What are the key properties of 1-(4-methoxybutanoyl)-1,4-diazepan-5-one?
1-(4-methoxybutanoyl)-1,4-diazepan-5-one has a molecular weight of 214.26 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutanoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 78980136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).