ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate

C16H22N2O3 — CID 13338733

IUPACethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(N)CCCCc2ccccc21
InChIInChI=1S/C16H22N2O3/c1-2-21-15(19)11-18-14-10-6-4-8-12(14)7-3-5-9-13(17)16(18)20/h4,6,8,10,13H,2-3,5,7,9,11,17H2,1H3
InChIKeyOQKURLXWTDRGCP-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.64
Rot. Bonds3

About ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate

ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate (PubChem CID 13338733) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate
PubChem CID13338733
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nameethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(N)CCCCc2ccccc21
InChIInChI=1S/C16H22N2O3/c1-2-21-15(19)11-18-14-10-6-4-8-12(14)7-3-5-9-13(17)16(18)20/h4,6,8,10,13H,2-3,5,7,9,11,17H2,1H3
InChIKeyOQKURLXWTDRGCP-UHFFFAOYSA-N
XLogP1.64
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate 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 ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate?
The IUPAC name of ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate (CID 13338733) is ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate is CCOC(=O)CN1C(=O)C(N)CCCCc2ccccc21.
What is the InChIKey of ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate?
The InChIKey is OQKURLXWTDRGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-21-15(19)11-18-14-10-6-4-8-12(14)7-3-5-9-13(17)16(18)20/h4,6,8,10,13H,2-3,5,7,9,11,17H2,1H3.
What are the key properties of ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate?
ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate has a molecular weight of 290.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-amino-2-oxo-4,5,6,7-tetrahydro-3H-1-benzazonin-1-yl)acetate is sourced from PubChem (CID 13338733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).