1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione

C16H22N2O3 — CID 64967329

IUPAC1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione
SMILESCOCCCCN1CCC(=O)NC(c2ccccc2)C1=O
InChIInChI=1S/C16H22N2O3/c1-21-12-6-5-10-18-11-9-14(19)17-15(16(18)20)13-7-3-2-4-8-13/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,17,19)
InChIKeyHTQJWWAIXIXSRY-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.50
Rot. Bonds6

About 1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione

1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione (PubChem CID 64967329) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione
PubChem CID64967329
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione
SMILESCOCCCCN1CCC(=O)NC(c2ccccc2)C1=O
InChIInChI=1S/C16H22N2O3/c1-21-12-6-5-10-18-11-9-14(19)17-15(16(18)20)13-7-3-2-4-8-13/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,17,19)
InChIKeyHTQJWWAIXIXSRY-UHFFFAOYSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.50
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)-3-phenyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione (CID 64967329) is 1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione is COCCCCN1CCC(=O)NC(c2ccccc2)C1=O.
What is the InChIKey of 1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione?
The InChIKey is HTQJWWAIXIXSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-21-12-6-5-10-18-11-9-14(19)17-15(16(18)20)13-7-3-2-4-8-13/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,17,19).
What are the key properties of 1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione?
1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione has a molecular weight of 290.36 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3-phenyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64967329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).