N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide

C27H25ClN2O4 — CID 19646350

IUPACN-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C27H25ClN2O4/c1-14-7-8-15(11-21(14)28)29(25(31)18-5-3-4-6-22(18)34-2)13-30-26(32)23-16-9-10-17(20-12-19(16)20)24(23)27(30)33/h3-11,16-17,19-20,23-24H,12-13H2,1-2H3
InChIKeyKEDWOBYDIGGVHF-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.31
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide

N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide (PubChem CID 19646350) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide
PubChem CID19646350
Molecular FormulaC27H25ClN2O4
Molecular Weight476.96 g/mol
Exact Mass476.15
IUPAC NameN-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C27H25ClN2O4/c1-14-7-8-15(11-21(14)28)29(25(31)18-5-3-4-6-22(18)34-2)13-30-26(32)23-16-9-10-17(20-12-19(16)20)24(23)27(30)33/h3-11,16-17,19-20,23-24H,12-13H2,1-2H3
InChIKeyKEDWOBYDIGGVHF-UHFFFAOYSA-N
XLogP4.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide (CID 19646350) is N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide is COc1ccccc1C(=O)N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide?
The InChIKey is KEDWOBYDIGGVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-14-7-8-15(11-21(14)28)29(25(31)18-5-3-4-6-22(18)34-2)13-30-26(32)23-16-9-10-17(20-12-19(16)20)24(23)27(30)33/h3-11,16-17,19-20,23-24H,12-13H2,1-2H3.
What are the key properties of N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide?
N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide has a molecular weight of 476.96 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 19646350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).