N'-[(Z)-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

C26H31BrN4O7 — CID 126169448

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

N'-[(Z)-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (PubChem CID 126169448) has the molecular formula C26H31BrN4O7 and a molecular weight of 591.46 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• PubChem CID: 126169448
• Molecular Formula: C26H31BrN4O7
• Molecular Weight: 591.46 g/mol
• Exact Mass: 590.14
• IUPAC Name: N'-[(Z)-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• SMILES: CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)N3CCOCC3)c(OCC)c2)cc1
• InChI: InChI=1S/C26H31BrN4O7/c1-3-11-37-20-7-5-19(6-8-20)29-25(33)26(34)30-28-16-18-14-21(27)24(22(15-18)36-4-2)38-17-23(32)31-9-12-35-13-10-31/h5-8,14-16H,3-4,9-13,17H2,1-2H3,(H,29,33)(H,30,34)/b28-16-
• InChIKey: MUDGKISNSISDTQ-NTFVMDSBSA-N
• XLogP: 2.96
• TPSA: 127.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.46
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (CID 126169448) is N'-[(Z)-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)N3CCOCC3)c(OCC)c2)cc1.

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

The InChIKey is MUDGKISNSISDTQ-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H31BrN4O7/c1-3-11-37-20-7-5-19(6-8-20)29-25(33)26(34)30-28-16-18-14-21(27)24(22(15-18)36-4-2)38-17-23(32)31-9-12-35-13-10-31/h5-8,14-16H,3-4,9-13,17H2,1-2H3,(H,29,33)(H,30,34)/b28-16-.

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

N'-[(Z)-[3-bromo-5-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide has a molecular weight of 591.46 g/mol, XLogP of 2.96, 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-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is sourced from PubChem (CID 126169448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).