N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

C21H22BrClN4O4 — CID 3571407

About N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 3571407) has the molecular formula C21H22BrClN4O4 and a molecular weight of 509.79 g/mol. Its IUPAC name is N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
• PubChem CID: 3571407
• Molecular Formula: C21H22BrClN4O4
• Molecular Weight: 509.79 g/mol
• Exact Mass: 508.05
• IUPAC Name: N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
• SMILES: CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NN=Cc1cc(Br)ccc1OCC(N)=O
• InChI: InChI=1S/C21H22BrClN4O4/c1-12(2)19(26-20(29)15-5-3-4-6-16(15)23)21(30)27-25-10-13-9-14(22)7-8-17(13)31-11-18(24)28/h3-10,12,19H,11H2,1-2H3,(H2,24,28)(H,26,29)(H,27,30)
• InChIKey: BRXULPHGQQYSDQ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 122.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.79
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

The IUPAC name of N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 3571407) is N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

What is the SMILES notation for N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

The canonical SMILES for N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)NN=Cc1cc(Br)ccc1OCC(N)=O.

What is the InChIKey of N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

The InChIKey is BRXULPHGQQYSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN4O4/c1-12(2)19(26-20(29)15-5-3-4-6-16(15)23)21(30)27-25-10-13-9-14(22)7-8-17(13)31-11-18(24)28/h3-10,12,19H,11H2,1-2H3,(H2,24,28)(H,26,29)(H,27,30).

What are the key properties of N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 509.79 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[2-(2-amino-2-oxoethoxy)-5-bromophenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 3571407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).