N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine

C24H20N4O4 — CID 46229443

About N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine

N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine (PubChem CID 46229443) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine.

Molecular Properties

• Compound Name: N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine
• PubChem CID: 46229443
• Molecular Formula: C24H20N4O4
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.15
• IUPAC Name: N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine
• SMILES: CO/N=C(\C)c1ccc(Nc2cc(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc23)cc1
• InChI: InChI=1S/C24H20N4O4/c1-16(27-31-2)17-7-9-18(10-8-17)25-23-15-19(26-22-6-4-3-5-21(22)23)11-12-20-13-14-24(32-20)28(29)30/h3-15H,1-2H3,(H,25,26)/b12-11+,27-16+
• InChIKey: HSFXVGVYGQJRGL-URYLQBCASA-N
• XLogP: 6.02
• TPSA: 102.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	6.02
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-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine?

The IUPAC name of N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine (CID 46229443) is N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine.

What is the SMILES notation for N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine?

The canonical SMILES for N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine is CO/N=C(\C)c1ccc(Nc2cc(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc23)cc1.

What is the InChIKey of N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine?

The InChIKey is HSFXVGVYGQJRGL-URYLQBCASA-N. The full InChI is InChI=1S/C24H20N4O4/c1-16(27-31-2)17-7-9-18(10-8-17)25-23-15-19(26-22-6-4-3-5-21(22)23)11-12-20-13-14-24(32-20)28(29)30/h3-15H,1-2H3,(H,25,26)/b12-11+,27-16+.

What are the key properties of N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine?

N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine has a molecular weight of 428.45 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-4-amine is sourced from PubChem (CID 46229443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).