4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one

C13H19N3O2 — CID 65361272

IUPAC4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(N)cc1CN1CCCNC(=O)C1
InChIInChI=1S/C13H19N3O2/c1-18-12-4-3-11(14)7-10(12)8-16-6-2-5-15-13(17)9-16/h3-4,7H,2,5-6,8-9,14H2,1H3,(H,15,17)
InChIKeyUOZAQUAXZBYIFF-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.60
Rot. Bonds3

About 4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one

4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 65361272) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
PubChem CID65361272
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(N)cc1CN1CCCNC(=O)C1
InChIInChI=1S/C13H19N3O2/c1-18-12-4-3-11(14)7-10(12)8-16-6-2-5-15-13(17)9-16/h3-4,7H,2,5-6,8-9,14H2,1H3,(H,15,17)
InChIKeyUOZAQUAXZBYIFF-UHFFFAOYSA-N
XLogP0.60
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(5-amino-2-methoxyphenyl)methyl]-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-[(5-chloro-2-methoxyphenyl)methyl]piperazin-2-one
CID 8548890
1-[(5-amino-2-methoxyphenyl)methyl]imidazolidin-2-one
CID 61014700
4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 43581167
4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]aniline
CID 43134589
1-[(5-amino-2-methoxyphenyl)methyl]azepane-2,7-dione
CID 43447450
3-[(3-ethylpiperidin-1-yl)methyl]-4-methoxyaniline
CID 43584169
3-(2-azaspiro[3.5]nonan-2-ylmethyl)-4-methoxyaniline
CID 79689222
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906075
4-[(2-amino-4-methoxy-1,3-benzothiazol-7-yl)methyl]piperazin-2-one
CID 87949298
4-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1,4-diazepan-2-one
CID 65361334
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-4-methoxyaniline
CID 43620120

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one (CID 65361272) is 4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one is COc1ccc(N)cc1CN1CCCNC(=O)C1.
What is the InChIKey of 4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is UOZAQUAXZBYIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-18-12-4-3-11(14)7-10(12)8-16-6-2-5-15-13(17)9-16/h3-4,7H,2,5-6,8-9,14H2,1H3,(H,15,17).
What are the key properties of 4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one?
4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 249.31 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2-methoxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65361272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).