N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine

C21H19BrN4O4 — CID 126106267

About N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine

N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126106267) has the molecular formula C21H19BrN4O4 and a molecular weight of 471.31 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
• PubChem CID: 126106267
• Molecular Formula: C21H19BrN4O4
• Molecular Weight: 471.31 g/mol
• Exact Mass: 470.06
• IUPAC Name: N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
• SMILES: COc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C21H19BrN4O4/c1-14-5-7-15(8-6-14)13-30-20-17(22)10-16(11-19(20)29-2)12-24-25-21-18(26(27)28)4-3-9-23-21/h3-12H,13H2,1-2H3,(H,23,25)/b24-12-
• InChIKey: RTUGUICHXRWABD-MSXFZWOLSA-N
• XLogP: 5.09
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.31
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine?

The IUPAC name of N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine (CID 126106267) is N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine.

What is the SMILES notation for N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine?

The canonical SMILES for N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine is COc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(C)cc1.

What is the InChIKey of N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine?

The InChIKey is RTUGUICHXRWABD-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H19BrN4O4/c1-14-5-7-15(8-6-14)13-30-20-17(22)10-16(11-19(20)29-2)12-24-25-21-18(26(27)28)4-3-9-23-21/h3-12H,13H2,1-2H3,(H,23,25)/b24-12-.

What are the key properties of N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine?

N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 471.31 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126106267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).