N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide

C33H25BrN4O2 — CID 6065682

About N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide

N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide (PubChem CID 6065682) has the molecular formula C33H25BrN4O2 and a molecular weight of 589.49 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
• PubChem CID: 6065682
• Molecular Formula: C33H25BrN4O2
• Molecular Weight: 589.49 g/mol
• Exact Mass: 588.12
• IUPAC Name: N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide
• SMILES: Cc1ccc(-c2ccccc2)n1-c1ccc(C(=O)N/N=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)cc1
• InChI: InChI=1S/C33H25BrN4O2/c1-23-11-17-31(25-7-3-2-4-8-25)38(23)29-15-13-26(14-16-29)33(39)37-36-21-24-12-18-32(30(34)19-24)40-22-28-10-6-5-9-27(28)20-35/h2-19,21H,22H2,1H3,(H,37,39)/b36-21-
• InChIKey: QVNNKADVGYCKTC-IDWIKUEFSA-N
• XLogP: 7.43
• TPSA: 79.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.49
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', '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-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?

The IUPAC name of N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide (CID 6065682) is N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide.

What is the SMILES notation for N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?

The canonical SMILES for N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide is Cc1ccc(-c2ccccc2)n1-c1ccc(C(=O)N/N=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)cc1.

What is the InChIKey of N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?

The InChIKey is QVNNKADVGYCKTC-IDWIKUEFSA-N. The full InChI is InChI=1S/C33H25BrN4O2/c1-23-11-17-31(25-7-3-2-4-8-25)38(23)29-15-13-26(14-16-29)33(39)37-36-21-24-12-18-32(30(34)19-24)40-22-28-10-6-5-9-27(28)20-35/h2-19,21H,22H2,1H3,(H,37,39)/b36-21-.

What are the key properties of N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide?

N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide has a molecular weight of 589.49 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-4-(2-methyl-5-phenylpyrrol-1-yl)benzamide is sourced from PubChem (CID 6065682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).