1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea

C19H21N3O3 — CID 5309856

IUPAC1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccccc1
InChIInChI=1S/C19H21N3O3/c23-17-15-13-6-7-14(10-13)16(15)18(24)22(17)9-8-20-19(25)21-11-12-4-2-1-3-5-12/h1-7,13-16H,8-11H2,(H2,20,21,25)
InChIKeySPPBQZVRWARTIS-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.29
Rot. Bonds5

About 1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea

1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea (PubChem CID 5309856) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
PubChem CID5309856
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea
SMILESO=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccccc1
InChIInChI=1S/C19H21N3O3/c23-17-15-13-6-7-14(10-13)16(15)18(24)22(17)9-8-20-19(25)21-11-12-4-2-1-3-5-12/h1-7,13-16H,8-11H2,(H2,20,21,25)
InChIKeySPPBQZVRWARTIS-UHFFFAOYSA-N
XLogP1.29
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea?
The IUPAC name of 1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea (CID 5309856) is 1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea.
What is the SMILES notation for 1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea?
The canonical SMILES for 1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea is O=C(NCCN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea?
The InChIKey is SPPBQZVRWARTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-17-15-13-6-7-14(10-13)16(15)18(24)22(17)9-8-20-19(25)21-11-12-4-2-1-3-5-12/h1-7,13-16H,8-11H2,(H2,20,21,25).
What are the key properties of 1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea?
1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea has a molecular weight of 339.40 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]urea is sourced from PubChem (CID 5309856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).