N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

C22H31BrN4O7 — CID 126172251

About N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (PubChem CID 126172251) has the molecular formula C22H31BrN4O7 and a molecular weight of 543.42 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• PubChem CID: 126172251
• Molecular Formula: C22H31BrN4O7
• Molecular Weight: 543.42 g/mol
• Exact Mass: 542.14
• IUPAC Name: N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCCCOC(C)C)cc(Br)c1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C22H31BrN4O7/c1-15(2)33-8-4-5-24-21(29)22(30)26-25-13-16-11-17(23)20(18(12-16)31-3)34-14-19(28)27-6-9-32-10-7-27/h11-13,15H,4-10,14H2,1-3H3,(H,24,29)(H,26,30)/b25-13-
• InChIKey: BTIOKXAAIAUFFC-MXAYSNPKSA-N
• XLogP: 1.08
• TPSA: 127.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (CID 126172251) is N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

What is the SMILES notation for N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

The canonical SMILES for N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)NCCCOC(C)C)cc(Br)c1OCC(=O)N1CCOCC1.

What is the InChIKey of N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

The InChIKey is BTIOKXAAIAUFFC-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H31BrN4O7/c1-15(2)33-8-4-5-24-21(29)22(30)26-25-13-16-11-17(23)20(18(12-16)31-3)34-14-19(28)27-6-9-32-10-7-27/h11-13,15H,4-10,14H2,1-3H3,(H,24,29)(H,26,30)/b25-13-.

What are the key properties of N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide has a molecular weight of 543.42 g/mol, XLogP of 1.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is sourced from PubChem (CID 126172251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).