N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide

C25H23BrN4O5 — CID 6262437

About N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide

N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide (PubChem CID 6262437) has the molecular formula C25H23BrN4O5 and a molecular weight of 539.39 g/mol. Its IUPAC name is N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide
• PubChem CID: 6262437
• Molecular Formula: C25H23BrN4O5
• Molecular Weight: 539.39 g/mol
• Exact Mass: 538.09
• IUPAC Name: N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccccc2Br)ccc1OCC(N)=O
• InChI: InChI=1S/C25H23BrN4O5/c1-2-34-22-13-16(11-12-21(22)35-15-23(27)31)14-28-30-25(33)18-8-4-6-10-20(18)29-24(32)17-7-3-5-9-19(17)26/h3-14H,2,15H2,1H3,(H2,27,31)(H,29,32)(H,30,33)/b28-14-
• InChIKey: DWPYOTVNWRMGQS-MUXKCCDJSA-N
• XLogP: 3.73
• TPSA: 132.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.39
LogP ≤ 5	3.73
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-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide?

The IUPAC name of N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide (CID 6262437) is N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide.

What is the SMILES notation for N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide?

The canonical SMILES for N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide is CCOc1cc(/C=N\NC(=O)c2ccccc2NC(=O)c2ccccc2Br)ccc1OCC(N)=O.

What is the InChIKey of N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide?

The InChIKey is DWPYOTVNWRMGQS-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H23BrN4O5/c1-2-34-22-13-16(11-12-21(22)35-15-23(27)31)14-28-30-25(33)18-8-4-6-10-20(18)29-24(32)17-7-3-5-9-19(17)26/h3-14H,2,15H2,1H3,(H2,27,31)(H,29,32)(H,30,33)/b28-14-.

What are the key properties of N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide?

N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide has a molecular weight of 539.39 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-2-[(2-bromobenzoyl)amino]benzamide is sourced from PubChem (CID 6262437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).