N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide

C20H20BrIN4O5 — CID 124533859

About N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide

N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide (PubChem CID 124533859) has the molecular formula C20H20BrIN4O5 and a molecular weight of 603.21 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
• PubChem CID: 124533859
• Molecular Formula: C20H20BrIN4O5
• Molecular Weight: 603.21 g/mol
• Exact Mass: 601.97
• IUPAC Name: N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide
• SMILES: O=C(CN1CCOCC1)N/N=C/c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1
• InChI: InChI=1S/C20H20BrIN4O5/c21-17-9-15(11-23-24-19(27)12-25-4-6-30-7-5-25)10-18(22)20(17)31-13-14-2-1-3-16(8-14)26(28)29/h1-3,8-11H,4-7,12-13H2,(H,24,27)/b23-11+
• InChIKey: VJBMBTBFLSCWJF-FOKLQQMPSA-N
• XLogP: 3.32
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.21
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The IUPAC name of N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide (CID 124533859) is N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide.

What is the SMILES notation for N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The canonical SMILES for N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)N/N=C/c1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c(I)c1.

What is the InChIKey of N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

The InChIKey is VJBMBTBFLSCWJF-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H20BrIN4O5/c21-17-9-15(11-23-24-19(27)12-25-4-6-30-7-5-25)10-18(22)20(17)31-13-14-2-1-3-16(8-14)26(28)29/h1-3,8-11H,4-7,12-13H2,(H,24,27)/b23-11+.

What are the key properties of N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide?

N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide has a molecular weight of 603.21 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-iodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 124533859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).