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

C13H18N2O2 — CID 117005292

IUPAC4-(4-ethoxyphenyl)-1,4-diazepan-2-one
SMILESCCOc1ccc(N2CCCNC(=O)C2)cc1
InChIInChI=1S/C13H18N2O2/c1-2-17-12-6-4-11(5-7-12)15-9-3-8-14-13(16)10-15/h4-7H,2-3,8-10H2,1H3,(H,14,16)
InChIKeyRBUCGXLBXIDCBY-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.41
Rot. Bonds3

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

4-(4-ethoxyphenyl)-1,4-diazepan-2-one (PubChem CID 117005292) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-1,4-diazepan-2-one
PubChem CID117005292
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-(4-ethoxyphenyl)-1,4-diazepan-2-one
SMILESCCOc1ccc(N2CCCNC(=O)C2)cc1
InChIInChI=1S/C13H18N2O2/c1-2-17-12-6-4-11(5-7-12)15-9-3-8-14-13(16)10-15/h4-7H,2-3,8-10H2,1H3,(H,14,16)
InChIKeyRBUCGXLBXIDCBY-UHFFFAOYSA-N
XLogP1.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.41
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-ethoxyphenyl)-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

Related Compounds

4-(4-propan-2-yloxyphenyl)-1,4-diazepan-2-one
CID 117005295
4-(4-ethoxyphenyl)piperazine-2,6-dione
CID 63789608
4-[2-(4-ethoxyphenoxy)ethyl]piperazin-2-one
CID 8962129
3-cyclopropyl-1-(4-ethoxyphenyl)-1,4-diazepane
CID 64941701
1-(4-ethoxyphenyl)imidazolidine-2,4-dione
CID 2848649
4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one
CID 65366483
1-(4-ethoxyphenyl)piperidin-3-ol
CID 117012789
4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 65363741
1-(4-methoxyphenyl)-1,4-diazocan-5-one
CID 117015473
4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one
CID 62898000
3-chloro-4-(4-ethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110581039
3-amino-1-(4-ethoxyphenyl)piperidine-3-carbonitrile
CID 117012910

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-ethoxyphenyl)-1,4-diazepan-2-one (CID 117005292) is 4-(4-ethoxyphenyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-ethoxyphenyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-ethoxyphenyl)-1,4-diazepan-2-one is CCOc1ccc(N2CCCNC(=O)C2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-1,4-diazepan-2-one?
The InChIKey is RBUCGXLBXIDCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-17-12-6-4-11(5-7-12)15-9-3-8-14-13(16)10-15/h4-7H,2-3,8-10H2,1H3,(H,14,16).
What are the key properties of 4-(4-ethoxyphenyl)-1,4-diazepan-2-one?
4-(4-ethoxyphenyl)-1,4-diazepan-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-1,4-diazepan-2-one is sourced from PubChem (CID 117005292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).