4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one

C14H20N2O2 — CID 117005295

IUPAC4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one
SMILESCC(C)Oc1ccc(N2CCCNC(=O)C2)cc1
InChIInChI=1S/C14H20N2O2/c1-11(2)18-13-6-4-12(5-7-13)16-9-3-8-15-14(17)10-16/h4-7,11H,3,8-10H2,1-2H3,(H,15,17)
InChIKeyNXJJRNMIDHYCCO-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.80
Rot. Bonds3

About 4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one

4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one (PubChem CID 117005295) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one
PubChem CID117005295
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one
SMILESCC(C)Oc1ccc(N2CCCNC(=O)C2)cc1
InChIInChI=1S/C14H20N2O2/c1-11(2)18-13-6-4-12(5-7-13)16-9-3-8-15-14(17)10-16/h4-7,11H,3,8-10H2,1-2H3,(H,15,17)
InChIKeyNXJJRNMIDHYCCO-UHFFFAOYSA-N
XLogP1.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one (CID 117005295) is 4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one is CC(C)Oc1ccc(N2CCCNC(=O)C2)cc1.
What is the InChIKey of 4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one?
The InChIKey is NXJJRNMIDHYCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(2)18-13-6-4-12(5-7-13)16-9-3-8-15-14(17)10-16/h4-7,11H,3,8-10H2,1-2H3,(H,15,17).
What are the key properties of 4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one?
4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one has a molecular weight of 248.33 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one is sourced from PubChem (CID 117005295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).