N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide

C30H31BrN2O3 — CID 19646604

About N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide

N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide (PubChem CID 19646604) has the molecular formula C30H31BrN2O3 and a molecular weight of 547.49 g/mol. Its IUPAC name is N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide
• PubChem CID: 19646604
• Molecular Formula: C30H31BrN2O3
• Molecular Weight: 547.49 g/mol
• Exact Mass: 546.15
• IUPAC Name: N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide
• SMILES: CCc1cc(Br)cc(CC)c1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1C
• InChI: InChI=1S/C30H31BrN2O3/c1-4-17-12-19(31)13-18(5-2)27(17)32(28(34)20-9-7-6-8-16(20)3)15-33-29(35)25-21-10-11-22(24-14-23(21)24)26(25)30(33)36/h6-13,21-26H,4-5,14-15H2,1-3H3
• InChIKey: GRYPPXXYPOTFTE-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide?

The IUPAC name of N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide (CID 19646604) is N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide.

What is the SMILES notation for N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide?

The canonical SMILES for N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide is CCc1cc(Br)cc(CC)c1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccccc1C.

What is the InChIKey of N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide?

The InChIKey is GRYPPXXYPOTFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O3/c1-4-17-12-19(31)13-18(5-2)27(17)32(28(34)20-9-7-6-8-16(20)3)15-33-29(35)25-21-10-11-22(24-14-23(21)24)26(25)30(33)36/h6-13,21-26H,4-5,14-15H2,1-3H3.

What are the key properties of N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide?

N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide has a molecular weight of 547.49 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2,6-diethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 19646604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).