4-(4-phenoxybutanoyl)-1,4-diazepan-2-one

C15H20N2O3 — CID 29257758

IUPAC4-(4-phenoxybutanoyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CCCOc2ccccc2)CCCN1
InChIInChI=1S/C15H20N2O3/c18-14-12-17(10-5-9-16-14)15(19)8-4-11-20-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,16,18)
InChIKeyZXDCJHPYIHSSCL-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.19
Rot. Bonds5

About 4-(4-phenoxybutanoyl)-1,4-diazepan-2-one

4-(4-phenoxybutanoyl)-1,4-diazepan-2-one (PubChem CID 29257758) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-(4-phenoxybutanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-phenoxybutanoyl)-1,4-diazepan-2-one
PubChem CID29257758
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-(4-phenoxybutanoyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CCCOc2ccccc2)CCCN1
InChIInChI=1S/C15H20N2O3/c18-14-12-17(10-5-9-16-14)15(19)8-4-11-20-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,16,18)
InChIKeyZXDCJHPYIHSSCL-UHFFFAOYSA-N
XLogP1.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.19
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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Related Compounds

4-[3-(3,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62898366
4-pentanoyl-1,4-diazepan-2-one
CID 62898703
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one
CID 62898319
4-(2-pyridin-2-ylacetyl)-1,4-diazepan-2-one
CID 65361208
3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
CID 108543343
4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62897014
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
4-(4-cyclohexylbutanoyl)-1,4-diazepan-2-one
CID 62897580
4-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-2-one
CID 62897426
4-phenoxy-1-[3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 110638417
4-phenoxy-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butan-1-one
CID 72878834

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxybutanoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-phenoxybutanoyl)-1,4-diazepan-2-one (CID 29257758) is 4-(4-phenoxybutanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-phenoxybutanoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-phenoxybutanoyl)-1,4-diazepan-2-one is O=C1CN(C(=O)CCCOc2ccccc2)CCCN1.
What is the InChIKey of 4-(4-phenoxybutanoyl)-1,4-diazepan-2-one?
The InChIKey is ZXDCJHPYIHSSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14-12-17(10-5-9-16-14)15(19)8-4-11-20-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,16,18).
What are the key properties of 4-(4-phenoxybutanoyl)-1,4-diazepan-2-one?
4-(4-phenoxybutanoyl)-1,4-diazepan-2-one has a molecular weight of 276.34 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxybutanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 29257758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).