4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one

C14H21N3O2 — CID 102888295

IUPAC4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
SMILESCCOc1cc(N)cc(N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C14H21N3O2/c1-3-19-13-8-11(15)7-12(9-13)17-6-4-5-16(2)14(18)10-17/h7-9H,3-6,10,15H2,1-2H3
InChIKeyDHWFGRKVWIISJG-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.34
Rot. Bonds3

About 4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one

4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888295) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888295
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
SMILESCCOc1cc(N)cc(N2CCCN(C)C(=O)C2)c1
InChIInChI=1S/C14H21N3O2/c1-3-19-13-8-11(15)7-12(9-13)17-6-4-5-16(2)14(18)10-17/h7-9H,3-6,10,15H2,1-2H3
InChIKeyDHWFGRKVWIISJG-UHFFFAOYSA-N
XLogP1.34
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-amino-5-ethoxyphenyl)-1-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-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888311
3-ethoxy-5-pyrrolidin-1-ylaniline
CID 80725867
2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213906
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline
CID 80735103
4-(2-amino-4-pyridinyl)-1-methyl-1,4-diazepan-2-one
CID 102887615
3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline
CID 80730674
3-ethoxy-5-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505085
3-ethoxy-5-(4-ethylpiperidin-1-yl)aniline
CID 80731205
3-ethoxy-5-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543034
4-[2-(ethylamino)-4-pyridinyl]-1-methyl-1,4-diazepan-2-one
CID 102887827
methyl 2-amino-5-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891856
4-(2-amino-6-ethoxybenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888141

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one (CID 102888295) is 4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one is CCOc1cc(N)cc(N2CCCN(C)C(=O)C2)c1.
What is the InChIKey of 4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is DHWFGRKVWIISJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-19-13-8-11(15)7-12(9-13)17-6-4-5-16(2)14(18)10-17/h7-9H,3-6,10,15H2,1-2H3.
What are the key properties of 4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one?
4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).