N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

C23H25BrCl2N4O5 — CID 3878357

About N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (PubChem CID 3878357) has the molecular formula C23H25BrCl2N4O5 and a molecular weight of 588.29 g/mol. Its IUPAC name is N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
• PubChem CID: 3878357
• Molecular Formula: C23H25BrCl2N4O5
• Molecular Weight: 588.29 g/mol
• Exact Mass: 586.04
• IUPAC Name: N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
• SMILES: CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)cc(Br)c1OCC(N)=O
• InChI: InChI=1S/C23H25BrCl2N4O5/c1-4-34-18-8-13(7-16(24)21(18)35-11-19(27)31)10-28-30-23(33)20(12(2)3)29-22(32)15-6-5-14(25)9-17(15)26/h5-10,12,20H,4,11H2,1-3H3,(H2,27,31)(H,29,32)(H,30,33)
• InChIKey: NSHJDROMFWQDSR-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 132.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.29
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The IUPAC name of N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (CID 3878357) is N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)cc(Br)c1OCC(N)=O.

What is the InChIKey of N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

The InChIKey is NSHJDROMFWQDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrCl2N4O5/c1-4-34-18-8-13(7-16(24)21(18)35-11-19(27)31)10-28-30-23(33)20(12(2)3)29-22(32)15-6-5-14(25)9-17(15)26/h5-10,12,20H,4,11H2,1-3H3,(H2,27,31)(H,29,32)(H,30,33).

What are the key properties of N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?

N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 588.29 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 3878357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).