N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide

C27H26BrN3O4 — CID 99945524

About N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide

N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide (PubChem CID 99945524) has the molecular formula C27H26BrN3O4 and a molecular weight of 536.43 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide
• PubChem CID: 99945524
• Molecular Formula: C27H26BrN3O4
• Molecular Weight: 536.43 g/mol
• Exact Mass: 535.11
• IUPAC Name: N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccccc3C#N)c(OCC)c2)cc1
• InChI: InChI=1S/C27H26BrN3O4/c1-3-13-34-23-11-9-20(10-12-23)27(32)31-30-17-19-14-24(28)26(25(15-19)33-4-2)35-18-22-8-6-5-7-21(22)16-29/h5-12,14-15,17H,3-4,13,18H2,1-2H3,(H,31,32)/b30-17-
• InChIKey: ZUGZNHYUQUUILN-LQNQUEJISA-N
• XLogP: 5.85
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
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)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide (CID 99945524) is N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide.

What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide?

The canonical SMILES for N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccccc3C#N)c(OCC)c2)cc1.

What is the InChIKey of N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide?

The InChIKey is ZUGZNHYUQUUILN-LQNQUEJISA-N. The full InChI is InChI=1S/C27H26BrN3O4/c1-3-13-34-23-11-9-20(10-12-23)27(32)31-30-17-19-14-24(28)26(25(15-19)33-4-2)35-18-22-8-6-5-7-21(22)16-29/h5-12,14-15,17H,3-4,13,18H2,1-2H3,(H,31,32)/b30-17-.

What are the key properties of N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide?

N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide has a molecular weight of 536.43 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 99945524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).