N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide

C35H38BrN3O5 — CID 126026631

About N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide

N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide (PubChem CID 126026631) has the molecular formula C35H38BrN3O5 and a molecular weight of 660.61 g/mol. Its IUPAC name is N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide
• PubChem CID: 126026631
• Molecular Formula: C35H38BrN3O5
• Molecular Weight: 660.61 g/mol
• Exact Mass: 659.20
• IUPAC Name: N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2cc(Br)ccc2OC)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
• InChI: InChI=1S/C35H38BrN3O5/c1-3-43-32-15-22(20-37-39-34(41)29-16-27(36)7-11-30(29)42-2)4-10-31(32)44-21-33(40)38-28-8-5-26(6-9-28)35-17-23-12-24(18-35)14-25(13-23)19-35/h4-11,15-16,20,23-25H,3,12-14,17-19,21H2,1-2H3,(H,38,40)(H,39,41)/b37-20-
• InChIKey: LQPUPTZGLNNDSY-CLHYIUPASA-N
• XLogP: 7.11
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.61
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide?

The IUPAC name of N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide (CID 126026631) is N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide.

What is the SMILES notation for N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide?

The canonical SMILES for N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide is CCOc1cc(/C=N\NC(=O)c2cc(Br)ccc2OC)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.

What is the InChIKey of N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide?

The InChIKey is LQPUPTZGLNNDSY-CLHYIUPASA-N. The full InChI is InChI=1S/C35H38BrN3O5/c1-3-43-32-15-22(20-37-39-34(41)29-16-27(36)7-11-30(29)42-2)4-10-31(32)44-21-33(40)38-28-8-5-26(6-9-28)35-17-23-12-24(18-35)14-25(13-23)19-35/h4-11,15-16,20,23-25H,3,12-14,17-19,21H2,1-2H3,(H,38,40)(H,39,41)/b37-20-.

What are the key properties of N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide?

N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide has a molecular weight of 660.61 g/mol, XLogP of 7.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[2-[4-(1-adamantyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-5-bromo-2-methoxybenzamide is sourced from PubChem (CID 126026631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).