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

C22H23BrN2O3 — CID 19646540

IUPACN-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide
SMILESCCc1cc(Br)ccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(C)=O
InChIInChI=1S/C22H23BrN2O3/c1-3-12-8-13(23)4-7-18(12)24(11(2)26)10-25-21(27)19-14-5-6-15(17-9-16(14)17)20(19)22(25)28/h4-8,14-17,19-20H,3,9-10H2,1-2H3
InChIKeySAVSBFXPKQWISM-UHFFFAOYSA-N
MW443.34 g/mol
LogP3.38
Rot. Bonds4

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

N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide (PubChem CID 19646540) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide
PubChem CID19646540
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC NameN-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide
SMILESCCc1cc(Br)ccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(C)=O
InChIInChI=1S/C22H23BrN2O3/c1-3-12-8-13(23)4-7-18(12)24(11(2)26)10-25-21(27)19-14-5-6-15(17-9-16(14)17)20(19)22(25)28/h4-8,14-17,19-20H,3,9-10H2,1-2H3
InChIKeySAVSBFXPKQWISM-UHFFFAOYSA-N
XLogP3.38
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.38
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'}

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Related Compounds

N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
CID 19646535
N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-ethylphenyl)acetamide
CID 124719495
N-(2,4-dimethylphenyl)-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]acetamide
CID 124715389
4-bromo-N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
CID 19646515
N-(4-bromo-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-4-methylbenzamide
CID 19646524
N-[[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methylphenyl)acetamide
CID 124712425
N-(4-bromo-2-ethylphenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98279251
N-(4-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]acetamide
CID 98106069
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
N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-phenylacetamide
CID 98106110
N-(2,3-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide
CID 3393138
N-[[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methylphenyl)acetamide
CID 98106107

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide?
The IUPAC name of N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide (CID 19646540) is N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide.
What is the SMILES notation for N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide?
The canonical SMILES for N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide is CCc1cc(Br)ccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(C)=O.
What is the InChIKey of N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide?
The InChIKey is SAVSBFXPKQWISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-3-12-8-13(23)4-7-18(12)24(11(2)26)10-25-21(27)19-14-5-6-15(17-9-16(14)17)20(19)22(25)28/h4-8,14-17,19-20H,3,9-10H2,1-2H3.
What are the key properties of N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide?
N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide has a molecular weight of 443.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-ethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide is sourced from PubChem (CID 19646540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).