N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

C29H30BrIN4O6 — CID 126162011

About N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (PubChem CID 126162011) has the molecular formula C29H30BrIN4O6 and a molecular weight of 737.39 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• PubChem CID: 126162011
• Molecular Formula: C29H30BrIN4O6
• Molecular Weight: 737.39 g/mol
• Exact Mass: 736.04
• IUPAC Name: N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• SMILES: CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3ccc(Br)c(C)c3)c(OCC)c2)cc1
• InChI: InChI=1S/C29H30BrIN4O6/c1-4-12-40-22-9-6-20(7-10-22)34-28(37)29(38)35-32-16-19-14-24(31)27(25(15-19)39-5-2)41-17-26(36)33-21-8-11-23(30)18(3)13-21/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,33,36)(H,34,37)(H,35,38)/b32-16-
• InChIKey: MJGJQCLGUPZPPX-ZMGVVAQMSA-N
• XLogP: 5.66
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.39
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (CID 126162011) is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3ccc(Br)c(C)c3)c(OCC)c2)cc1.

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

The InChIKey is MJGJQCLGUPZPPX-ZMGVVAQMSA-N. The full InChI is InChI=1S/C29H30BrIN4O6/c1-4-12-40-22-9-6-20(7-10-22)34-28(37)29(38)35-32-16-19-14-24(31)27(25(15-19)39-5-2)41-17-26(36)33-21-8-11-23(30)18(3)13-21/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,33,36)(H,34,37)(H,35,38)/b32-16-.

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

N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide has a molecular weight of 737.39 g/mol, XLogP of 5.66, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is sourced from PubChem (CID 126162011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).