3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide

C25H22BrN3O5 — CID 4278244

IUPAC3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1cccc(NC(=O)C(=O)c2cc(Br)ccc2NC(C)=O)c1
InChIInChI=1S/C25H22BrN3O5/c1-15(30)28-21-11-10-18(26)13-20(21)23(31)25(33)29-19-8-5-7-16(12-19)24(32)27-14-17-6-3-4-9-22(17)34-2/h3-13H,14H2,1-2H3,(H,27,32)(H,28,30)(H,29,33)
InChIKeyPBNVQDNSWWJTEA-UHFFFAOYSA-N
MW524.37 g/mol
LogP4.17
Rot. Bonds8

About 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide

3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide (PubChem CID 4278244) has the molecular formula C25H22BrN3O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide
PubChem CID4278244
Molecular FormulaC25H22BrN3O5
Molecular Weight524.37 g/mol
Exact Mass523.07
IUPAC Name3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1cccc(NC(=O)C(=O)c2cc(Br)ccc2NC(C)=O)c1
InChIInChI=1S/C25H22BrN3O5/c1-15(30)28-21-11-10-18(26)13-20(21)23(31)25(33)29-19-8-5-7-16(12-19)24(32)27-14-17-6-3-4-9-22(17)34-2/h3-13H,14H2,1-2H3,(H,27,32)(H,28,30)(H,29,33)
InChIKeyPBNVQDNSWWJTEA-UHFFFAOYSA-N
XLogP4.17
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.37
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-cyclopropylbenzamide
CID 4278240
3-acetamido-N-[(5-fluoro-2-methoxyphenyl)methyl]benzamide
CID 110793473
N'-(3-bromophenyl)-N-[(2-methoxyphenyl)methyl]propanediamide
CID 108946963
2-(2-acetamidophenyl)-N-(3-bromophenyl)-2-oxoacetamide
CID 2231579
3-(ethylsulfonylamino)-N-[(2-methoxyphenyl)methyl]benzamide
CID 25348432
3-N-(3,4-dimethylphenyl)-1-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054817
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330006
3-(benzenesulfonamido)-N-[(2-methoxyphenyl)methyl]benzamide
CID 9164278
3-[(3-bromobenzoyl)amino]-N-(2-methoxyphenyl)benzamide
CID 52644751
N-(3-acetylphenyl)-2-(2-methoxyphenyl)acetamide
CID 2711452
3-acetamido-N-[(3-bromophenyl)methyl]benzamide
CID 127116055

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide?
The IUPAC name of 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide (CID 4278244) is 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide is COc1ccccc1CNC(=O)c1cccc(NC(=O)C(=O)c2cc(Br)ccc2NC(C)=O)c1.
What is the InChIKey of 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide?
The InChIKey is PBNVQDNSWWJTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O5/c1-15(30)28-21-11-10-18(26)13-20(21)23(31)25(33)29-19-8-5-7-16(12-19)24(32)27-14-17-6-3-4-9-22(17)34-2/h3-13H,14H2,1-2H3,(H,27,32)(H,28,30)(H,29,33).
What are the key properties of 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide?
3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide has a molecular weight of 524.37 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-N-[(2-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 4278244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).