N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide

C26H25BrN4O6 — CID 3371502

About N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide

N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide (PubChem CID 3371502) has the molecular formula C26H25BrN4O6 and a molecular weight of 569.41 g/mol. Its IUPAC name is N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide
• PubChem CID: 3371502
• Molecular Formula: C26H25BrN4O6
• Molecular Weight: 569.41 g/mol
• Exact Mass: 568.10
• IUPAC Name: N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide
• SMILES: CCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)ccc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C26H25BrN4O6/c1-3-36-24-14-19(10-13-23(24)37-16-18-8-11-20(12-9-18)31(34)35)15-28-30-26(33)17(2)25(32)29-22-7-5-4-6-21(22)27/h4-15,17H,3,16H2,1-2H3,(H,29,32)(H,30,33)
• InChIKey: FQIGKIOVAQJATA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.41
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide?

The IUPAC name of N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide (CID 3371502) is N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide.

What is the SMILES notation for N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide?

The canonical SMILES for N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide is CCOc1cc(C=NNC(=O)C(C)C(=O)Nc2ccccc2Br)ccc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide?

The InChIKey is FQIGKIOVAQJATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN4O6/c1-3-36-24-14-19(10-13-23(24)37-16-18-8-11-20(12-9-18)31(34)35)15-28-30-26(33)17(2)25(32)29-22-7-5-4-6-21(22)27/h4-15,17H,3,16H2,1-2H3,(H,29,32)(H,30,33).

What are the key properties of N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide?

N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide has a molecular weight of 569.41 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-N'-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanediamide is sourced from PubChem (CID 3371502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).