3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione

C13H17N3O2 — CID 81071639

IUPAC3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione
SMILESCCC1CNC(=O)N(c2cccc(N)c2)C(=O)C1
InChIInChI=1S/C13H17N3O2/c1-2-9-6-12(17)16(13(18)15-8-9)11-5-3-4-10(14)7-11/h3-5,7,9H,2,6,8,14H2,1H3,(H,15,18)
InChIKeyXNVJNMXCRLVQJC-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.74
Rot. Bonds2

About 3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione

3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione (PubChem CID 81071639) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione
PubChem CID81071639
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione
SMILESCCC1CNC(=O)N(c2cccc(N)c2)C(=O)C1
InChIInChI=1S/C13H17N3O2/c1-2-9-6-12(17)16(13(18)15-8-9)11-5-3-4-10(14)7-11/h3-5,7,9H,2,6,8,14H2,1H3,(H,15,18)
InChIKeyXNVJNMXCRLVQJC-UHFFFAOYSA-N
XLogP1.74
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione?
The IUPAC name of 3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione (CID 81071639) is 3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione.
What is the SMILES notation for 3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione?
The canonical SMILES for 3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione is CCC1CNC(=O)N(c2cccc(N)c2)C(=O)C1.
What is the InChIKey of 3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione?
The InChIKey is XNVJNMXCRLVQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-9-6-12(17)16(13(18)15-8-9)11-5-3-4-10(14)7-11/h3-5,7,9H,2,6,8,14H2,1H3,(H,15,18).
What are the key properties of 3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione?
3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione has a molecular weight of 247.30 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-6-ethyl-1,3-diazepane-2,4-dione is sourced from PubChem (CID 81071639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).