N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide

C22H25BrN4O5 — CID 126175219

About N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide

N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide (PubChem CID 126175219) has the molecular formula C22H25BrN4O5 and a molecular weight of 505.37 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
• PubChem CID: 126175219
• Molecular Formula: C22H25BrN4O5
• Molecular Weight: 505.37 g/mol
• Exact Mass: 504.10
• IUPAC Name: N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
• SMILES: COCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Br)c(C)c2)cc1
• InChI: InChI=1S/C22H25BrN4O5/c1-15-12-17(6-9-19(15)23)26-20(28)14-32-18-7-4-16(5-8-18)13-25-27-22(30)21(29)24-10-3-11-31-2/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-
• InChIKey: OACJQASFIHLHEA-MXAYSNPKSA-N
• XLogP: 2.38
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.37
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide (CID 126175219) is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide is COCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Br)c(C)c2)cc1.

What is the InChIKey of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide?

The InChIKey is OACJQASFIHLHEA-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H25BrN4O5/c1-15-12-17(6-9-19(15)23)26-20(28)14-32-18-7-4-16(5-8-18)13-25-27-22(30)21(29)24-10-3-11-31-2/h4-9,12-13H,3,10-11,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-.

What are the key properties of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide?

N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide has a molecular weight of 505.37 g/mol, XLogP of 2.38, 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-(4-bromo-3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide is sourced from PubChem (CID 126175219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).