N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

C30H32BrClN4O5 — CID 126156371

About N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (PubChem CID 126156371) has the molecular formula C30H32BrClN4O5 and a molecular weight of 643.97 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• PubChem CID: 126156371
• Molecular Formula: C30H32BrClN4O5
• Molecular Weight: 643.97 g/mol
• Exact Mass: 642.12
• IUPAC Name: N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C30H32BrClN4O5/c1-5-40-26-14-21(13-23(31)28(26)41-17-27(37)35-25-8-6-7-24(32)19(25)4)16-34-36-30(39)29(38)33-15-20-9-11-22(12-10-20)18(2)3/h6-14,16,18H,5,15,17H2,1-4H3,(H,33,38)(H,35,37)(H,36,39)/b34-16-
• InChIKey: ABBYNARLTHNTTC-MJXLXAJKSA-N
• XLogP: 5.72
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.97
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (CID 126156371) is N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1C.

What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The InChIKey is ABBYNARLTHNTTC-MJXLXAJKSA-N. The full InChI is InChI=1S/C30H32BrClN4O5/c1-5-40-26-14-21(13-23(31)28(26)41-17-27(37)35-25-8-6-7-24(32)19(25)4)16-34-36-30(39)29(38)33-15-20-9-11-22(12-10-20)18(2)3/h6-14,16,18H,5,15,17H2,1-4H3,(H,33,38)(H,35,37)(H,36,39)/b34-16-.

What are the key properties of N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide has a molecular weight of 643.97 g/mol, XLogP of 5.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is sourced from PubChem (CID 126156371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).