N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide

C21H24N2O3 — CID 5140621

IUPACN-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H24N2O3/c1-2-22(13-14-6-4-3-5-7-14)17(24)10-11-23-20(25)18-15-8-9-16(12-15)19(18)21(23)26/h3-9,15-16,18-19H,2,10-13H2,1H3
InChIKeyQNBGPZJUYYZKDC-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.23
Rot. Bonds6

About N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide

N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide (PubChem CID 5140621) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
PubChem CID5140621
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H24N2O3/c1-2-22(13-14-6-4-3-5-7-14)17(24)10-11-23-20(25)18-15-8-9-16(12-15)19(18)21(23)26/h3-9,15-16,18-19H,2,10-13H2,1H3
InChIKeyQNBGPZJUYYZKDC-UHFFFAOYSA-N
XLogP2.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide 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 N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide?
The IUPAC name of N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide (CID 5140621) is N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide.
What is the SMILES notation for N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide?
The canonical SMILES for N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide is CCN(Cc1ccccc1)C(=O)CCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide?
The InChIKey is QNBGPZJUYYZKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-22(13-14-6-4-3-5-7-14)17(24)10-11-23-20(25)18-15-8-9-16(12-15)19(18)21(23)26/h3-9,15-16,18-19H,2,10-13H2,1H3.
What are the key properties of N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide?
N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide has a molecular weight of 352.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide is sourced from PubChem (CID 5140621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).